benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

C18H27N3O4 — CID 86648783

IUPACbenzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCNC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(23)20-14-9-10-19-11-15(14)21-16(22)24-12-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3,(H,20,23)(H,21,22)/t14-,15+/m1/s1
InChIKeyVZHNDSGCCILXDV-CABCVRRESA-N
MW349.43 g/mol
LogP2.17
Rot. Bonds4

About benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate

benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (PubChem CID 86648783) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
PubChem CID86648783
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Namebenzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCNC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(23)20-14-9-10-19-11-15(14)21-16(22)24-12-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3,(H,20,23)(H,21,22)/t14-,15+/m1/s1
InChIKeyVZHNDSGCCILXDV-CABCVRRESA-N
XLogP2.17
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(3S,4R)-4-methylpiperidin-3-yl]carbamate
CID 97357162
benzyl N-[(3S,4R)-3-aminopiperidin-4-yl]carbamate
CID 118048951
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
[(3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamic acid
CID 69017541
[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
CID 87623364
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
cis-tert-butyl (1S,2R)-2-[[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 11654280
benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 68765592

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate (CID 86648783) is benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCNC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
The InChIKey is VZHNDSGCCILXDV-CABCVRRESA-N. The full InChI is InChI=1S/C18H27N3O4/c1-18(2,3)25-17(23)20-14-9-10-19-11-15(14)21-16(22)24-12-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3,(H,20,23)(H,21,22)/t14-,15+/m1/s1.
What are the key properties of benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate?
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate is sourced from PubChem (CID 86648783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).