benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate

C16H18N4O3 — CID 56599637

IUPACbenzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate
SMILESNNC(=O)N[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H18N4O3/c17-20-15(21)18-14(13-9-5-2-6-10-13)19-16(22)23-11-12-7-3-1-4-8-12/h1-10,14H,11,17H2,(H,19,22)(H2,18,20,21)/t14-/m0/s1
InChIKeyLIBUJDJHHVVDRR-AWEZNQCLSA-N
MW314.35 g/mol
LogP1.78
Rot. Bonds5

About benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate

benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate (PubChem CID 56599637) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate
PubChem CID56599637
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Namebenzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate
SMILESNNC(=O)N[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H18N4O3/c17-20-15(21)18-14(13-9-5-2-6-10-13)19-16(22)23-11-12-7-3-1-4-8-12/h1-10,14H,11,17H2,(H,19,22)(H2,18,20,21)/t14-/m0/s1
InChIKeyLIBUJDJHHVVDRR-AWEZNQCLSA-N
XLogP1.78
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate
CID 102450807
(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 124868117
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050
benzyl N-[(1S,2S)-2-amino-1,2-diphenylethyl]carbamate
CID 139989757
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090
(2R,3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 15839659
(2S,3R)-2-amino-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 25136290

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate (CID 56599637) is benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate is NNC(=O)N[C@@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate?
The InChIKey is LIBUJDJHHVVDRR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N4O3/c17-20-15(21)18-14(13-9-5-2-6-10-13)19-16(22)23-11-12-7-3-1-4-8-12/h1-10,14H,11,17H2,(H,19,22)(H2,18,20,21)/t14-/m0/s1.
What are the key properties of benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate?
benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate has a molecular weight of 314.35 g/mol, XLogP of 1.78, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate is sourced from PubChem (CID 56599637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).