benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate

C37H56N4O6 — CID 157460194

IUPACbenzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C)(C)NC(=O)OCc2ccccc2)CC1.CC(C)(NC(=O)OCc1ccccc1)C1CCNCC1
InChIInChI=1S/C21H32N2O4.C16H24N2O2/c1-20(2,3)27-19(25)23-13-11-17(12-14-23)21(4,5)22-18(24)26-15-16-9-7-6-8-10-16;1-16(2,14-8-10-17-11-9-14)18-15(19)20-12-13-6-4-3-5-7-13/h6-10,17H,11-15H2,1-5H3,(H,22,24);3-7,14,17H,8-12H2,1-2H3,(H,18,19)
InChIKeyBTVFJBWEYLCSJA-UHFFFAOYSA-N
MW652.88 g/mol
LogP7.03
Rot. Bonds8

About benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate

benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate (PubChem CID 157460194) has the molecular formula C37H56N4O6 and a molecular weight of 652.88 g/mol. Its IUPAC name is benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate
PubChem CID157460194
Molecular FormulaC37H56N4O6
Molecular Weight652.88 g/mol
Exact Mass652.42
IUPAC Namebenzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C)(C)NC(=O)OCc2ccccc2)CC1.CC(C)(NC(=O)OCc1ccccc1)C1CCNCC1
InChIInChI=1S/C21H32N2O4.C16H24N2O2/c1-20(2,3)27-19(25)23-13-11-17(12-14-23)21(4,5)22-18(24)26-15-16-9-7-6-8-10-16;1-16(2,14-8-10-17-11-9-14)18-15(19)20-12-13-6-4-3-5-7-13/h6-10,17H,11-15H2,1-5H3,(H,22,24);3-7,14,17H,8-12H2,1-2H3,(H,18,19)
InChIKeyBTVFJBWEYLCSJA-UHFFFAOYSA-N
XLogP7.03
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
benzyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl (3R)-3-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 159336340
tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
CID 157352337
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
tert-butyl (4aS,6R,7aR)-6-(phenylmethoxycarbonylamino)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 70371401

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate (CID 157460194) is benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(C)(C)NC(=O)OCc2ccccc2)CC1.CC(C)(NC(=O)OCc1ccccc1)C1CCNCC1.
What is the InChIKey of benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate?
The InChIKey is BTVFJBWEYLCSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4.C16H24N2O2/c1-20(2,3)27-19(25)23-13-11-17(12-14-23)21(4,5)22-18(24)26-15-16-9-7-6-8-10-16;1-16(2,14-8-10-17-11-9-14)18-15(19)20-12-13-6-4-3-5-7-13/h6-10,17H,11-15H2,1-5H3,(H,22,24);3-7,14,17H,8-12H2,1-2H3,(H,18,19).
What are the key properties of benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate?
benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate has a molecular weight of 652.88 g/mol, XLogP of 7.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-piperidin-4-ylpropan-2-yl)carbamate;tert-butyl 4-[2-(phenylmethoxycarbonylamino)propan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 157460194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).