benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate

C19H26N4O5 — CID 54569138

IUPACbenzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(C(N)=NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C19H26N4O5/c1-19(2,3)28-18(26)21-14-10-7-11-23(15(14)24)16(20)22-17(25)27-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,21,26)(H2,20,22,25)/t14-/m0/s1
InChIKeyZVZOOVDQNPEXQK-AWEZNQCLSA-N
MW390.44 g/mol
LogP2.15
Rot. Bonds3

About benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate

benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate (PubChem CID 54569138) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate
PubChem CID54569138
Molecular FormulaC19H26N4O5
Molecular Weight390.44 g/mol
Exact Mass390.19
IUPAC Namebenzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(C(N)=NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C19H26N4O5/c1-19(2,3)28-18(26)21-14-10-7-11-23(15(14)24)16(20)22-17(25)27-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,21,26)(H2,20,22,25)/t14-/m0/s1
InChIKeyZVZOOVDQNPEXQK-AWEZNQCLSA-N
XLogP2.15
TPSA123.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (NZ)-N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate
CID 87869730
benzyl (NE)-N-[amino-[(3S)-3-[[(2S)-1-[(2R)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxopiperidin-1-yl]methylidene]carbamate
CID 22489549
benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate
CID 10318037
tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
CID 10668008
benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate
CID 10414328
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 90883687

Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate (CID 54569138) is benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(C(N)=NC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate?
The InChIKey is ZVZOOVDQNPEXQK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N4O5/c1-19(2,3)28-18(26)21-14-10-7-11-23(15(14)24)16(20)22-17(25)27-12-13-8-5-4-6-9-13/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,21,26)(H2,20,22,25)/t14-/m0/s1.
What are the key properties of benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate?
benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate has a molecular weight of 390.44 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 54569138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).