benzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

C35H47N3O8 — CID 170692925

IUPACbenzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)COc1ccnc(C)c1C1=CCC(OC[C@H]2[C@@H](NC(=O)OC(C)(C)C)CCCN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C35H47N3O8/c1-6-42-31(39)23-44-30-18-19-36-24(2)32(30)26-14-16-27(17-15-26)43-22-29-28(37-33(40)46-35(3,4)5)13-10-20-38(29)34(41)45-21-25-11-8-7-9-12-25/h7-9,11-12,14,18-19,27-29H,6,10,13,15-17,20-23H2,1-5H3,(H,37,40)/t27?,28-,29-/m0/s1
InChIKeyAJCUSNWVILNHBS-KEKPXRHTSA-N
MW637.77 g/mol
LogP5.98
Rot. Bonds11

About benzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate

benzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (PubChem CID 170692925) has the molecular formula C35H47N3O8 and a molecular weight of 637.77 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
PubChem CID170692925
Molecular FormulaC35H47N3O8
Molecular Weight637.77 g/mol
Exact Mass637.34
IUPAC Namebenzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
SMILESCCOC(=O)COc1ccnc(C)c1C1=CCC(OC[C@H]2[C@@H](NC(=O)OC(C)(C)C)CCCN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C35H47N3O8/c1-6-42-31(39)23-44-30-18-19-36-24(2)32(30)26-14-16-27(17-15-26)43-22-29-28(37-33(40)46-35(3,4)5)13-10-20-38(29)34(41)45-21-25-11-8-7-9-12-25/h7-9,11-12,14,18-19,27-29H,6,10,13,15-17,20-23H2,1-5H3,(H,37,40)/t27?,28-,29-/m0/s1
InChIKeyAJCUSNWVILNHBS-KEKPXRHTSA-N
XLogP5.98
TPSA125.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.77
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 2-[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-2-yl]acetate
CID 10907124
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
benzyl 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 175798044
benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
CID 146034151
tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 169118801
methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 178110082
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate
CID 88862464
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2R)-1-phenylmethoxycarbonylpiperidin-2-yl]acetic acid
CID 93077883
benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 171058111
benzyl 3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 166070897

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate (CID 170692925) is benzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is CCOC(=O)COc1ccnc(C)c1C1=CCC(OC[C@H]2[C@@H](NC(=O)OC(C)(C)C)CCCN2C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
The InChIKey is AJCUSNWVILNHBS-KEKPXRHTSA-N. The full InChI is InChI=1S/C35H47N3O8/c1-6-42-31(39)23-44-30-18-19-36-24(2)32(30)26-14-16-27(17-15-26)43-22-29-28(37-33(40)46-35(3,4)5)13-10-20-38(29)34(41)45-21-25-11-8-7-9-12-25/h7-9,11-12,14,18-19,27-29H,6,10,13,15-17,20-23H2,1-5H3,(H,37,40)/t27?,28-,29-/m0/s1.
What are the key properties of benzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate?
benzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate has a molecular weight of 637.77 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-[[4-[4-(2-ethoxy-2-oxoethoxy)-2-methyl-3-pyridinyl]cyclohex-3-en-1-yl]oxymethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 170692925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).