benzyl N-[(2S)-4-imino-2-methylbutyl]carbamate

C13H18N2O2 — CID 174656098

IUPACbenzyl N-[(2S)-4-imino-2-methylbutyl]carbamate
SMILES[H]/N=C/C[C@H](C)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O2/c1-11(7-8-14)9-15-13(16)17-10-12-5-3-2-4-6-12/h2-6,8,11,14H,7,9-10H2,1H3,(H,15,16)/b14-8+/t11-/m0/s1
InChIKeyPNVGSBYKRPMHLB-KYJZABPNSA-N
MW234.30 g/mol
LogP2.59
Rot. Bonds6

About benzyl N-[(2S)-4-imino-2-methylbutyl]carbamate

benzyl N-[(2S)-4-imino-2-methylbutyl]carbamate (PubChem CID 174656098) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is benzyl N-[(2S)-4-imino-2-methylbutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-imino-2-methylbutyl]carbamate
PubChem CID174656098
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namebenzyl N-[(2S)-4-imino-2-methylbutyl]carbamate
SMILES[H]/N=C/C[C@H](C)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O2/c1-11(7-8-14)9-15-13(16)17-10-12-5-3-2-4-6-12/h2-6,8,11,14H,7,9-10H2,1H3,(H,15,16)/b14-8+/t11-/m0/s1
InChIKeyPNVGSBYKRPMHLB-KYJZABPNSA-N
XLogP2.59
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-4-amino-2-methyl-4-oxobutyl]carbamate
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benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
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benzyl N-(2-methyl-3-oxo-3-phenylpropyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-imino-2-methylbutyl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-imino-2-methylbutyl]carbamate (CID 174656098) is benzyl N-[(2S)-4-imino-2-methylbutyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-imino-2-methylbutyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-imino-2-methylbutyl]carbamate is [H]/N=C/C[C@H](C)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-imino-2-methylbutyl]carbamate?
The InChIKey is PNVGSBYKRPMHLB-KYJZABPNSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-11(7-8-14)9-15-13(16)17-10-12-5-3-2-4-6-12/h2-6,8,11,14H,7,9-10H2,1H3,(H,15,16)/b14-8+/t11-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-imino-2-methylbutyl]carbamate?
benzyl N-[(2S)-4-imino-2-methylbutyl]carbamate has a molecular weight of 234.30 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-imino-2-methylbutyl]carbamate is sourced from PubChem (CID 174656098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).