benzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate

C16H21N3O3 — CID 11673881

IUPACbenzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C16H21N3O3/c1-2-3-9-14(15(20)18-11-10-17)19-16(21)22-12-13-7-5-4-6-8-13/h4-8,14H,2-3,9,11-12H2,1H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyUCWFALWQWRFWCH-AWEZNQCLSA-N
MW303.36 g/mol
LogP2.11
Rot. Bonds8

About benzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate (PubChem CID 11673881) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate
PubChem CID11673881
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Namebenzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C16H21N3O3/c1-2-3-9-14(15(20)18-11-10-17)19-16(21)22-12-13-7-5-4-6-8-13/h4-8,14H,2-3,9,11-12H2,1H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyUCWFALWQWRFWCH-AWEZNQCLSA-N
XLogP2.11
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate (CID 11673881) is benzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate is CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N.
What is the InChIKey of benzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate?
The InChIKey is UCWFALWQWRFWCH-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-3-9-14(15(20)18-11-10-17)19-16(21)22-12-13-7-5-4-6-8-13/h4-8,14H,2-3,9,11-12H2,1H3,(H,18,20)(H,19,21)/t14-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate has a molecular weight of 303.36 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(cyanomethylamino)-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 11673881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).