[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

C38H58N4O12 — CID 161042572

IUPAC[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)N1CCC(C)(N)CC1.C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)N1CCC(C)(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H32N2O7.C15H26N2O5/c1-15-17(18-19(29-15)32-22(2,3)31-18)30-21(27)25-12-10-23(4,11-13-25)24-20(26)28-14-16-8-6-5-7-9-16;1-9-10(11-12(19-9)22-14(2,3)21-11)20-13(18)17-7-5-15(4,16)6-8-17/h5-9,15,17-19H,10-14H2,1-4H3,(H,24,26);9-12H,5-8,16H2,1-4H3/t15-,17+,18-,19-;9-,10+,11-,12-/m11/s1
InChIKeyUBBMYJNSNVCMJE-BTYZVTBNSA-N
MW762.90 g/mol
LogP4.37
Rot. Bonds5

About [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate

[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (PubChem CID 161042572) has the molecular formula C38H58N4O12 and a molecular weight of 762.90 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
PubChem CID161042572
Molecular FormulaC38H58N4O12
Molecular Weight762.90 g/mol
Exact Mass762.41
IUPAC Name[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
SMILESC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)N1CCC(C)(N)CC1.C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)N1CCC(C)(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C23H32N2O7.C15H26N2O5/c1-15-17(18-19(29-15)32-22(2,3)31-18)30-21(27)25-12-10-23(4,11-13-25)24-20(26)28-14-16-8-6-5-7-9-16;1-9-10(11-12(19-9)22-14(2,3)21-11)20-13(18)17-7-5-15(4,16)6-8-17/h5-9,15,17-19H,10-14H2,1-4H3,(H,24,26);9-12H,5-8,16H2,1-4H3/t15-,17+,18-,19-;9-,10+,11-,12-/m11/s1
InChIKeyUBBMYJNSNVCMJE-BTYZVTBNSA-N
XLogP4.37
TPSA178.81 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate with MolForge

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Related Compounds

2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
CID 66741713
1-[[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-amine;benzyl N-[1-[[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-4-methylpiperidin-4-yl]carbamate
CID 157308072
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
benzyl N-[1-(2-aminophenyl)-4-methylpiperidin-4-yl]carbamate
CID 68551535
[(3aR,5R,6S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 163073134
[(3aS,5R,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 25425999
[(3aS,5S,6R,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 162941220
[(3aS,5S,6S,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 162941219
methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101468170

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The IUPAC name of [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate (CID 161042572) is [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The canonical SMILES for [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)N1CCC(C)(N)CC1.C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)N1CCC(C)(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
The InChIKey is UBBMYJNSNVCMJE-BTYZVTBNSA-N. The full InChI is InChI=1S/C23H32N2O7.C15H26N2O5/c1-15-17(18-19(29-15)32-22(2,3)31-18)30-21(27)25-12-10-23(4,11-13-25)24-20(26)28-14-16-8-6-5-7-9-16;1-9-10(11-12(19-9)22-14(2,3)21-11)20-13(18)17-7-5-15(4,16)6-8-17/h5-9,15,17-19H,10-14H2,1-4H3,(H,24,26);9-12H,5-8,16H2,1-4H3/t15-,17+,18-,19-;9-,10+,11-,12-/m11/s1.
What are the key properties of [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate?
[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate has a molecular weight of 762.90 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-amino-4-methylpiperidine-1-carboxylate;[(3aR,5R,6S,6aR)-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methyl-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate is sourced from PubChem (CID 161042572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).