benzyl N-[(2S)-1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate

C17H23N3O3 — CID 11623853

IUPACbenzyl N-[(2S)-1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C17H23N3O3/c1-17(2,3)11-14(15(21)19-10-9-18)20-16(22)23-12-13-7-5-4-6-8-13/h4-8,14H,10-12H2,1-3H3,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyNZXXENIHXAGUDV-AWEZNQCLSA-N
MW317.39 g/mol
LogP2.36
Rot. Bonds6

About benzyl N-[(2S)-1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate (PubChem CID 11623853) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate
PubChem CID11623853
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Namebenzyl N-[(2S)-1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIInChI=1S/C17H23N3O3/c1-17(2,3)11-14(15(21)19-10-9-18)20-16(22)23-12-13-7-5-4-6-8-13/h4-8,14H,10-12H2,1-3H3,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyNZXXENIHXAGUDV-AWEZNQCLSA-N
XLogP2.36
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.36
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)-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate (CID 11623853) is benzyl N-[(2S)-1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate is CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N.
What is the InChIKey of benzyl N-[(2S)-1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NZXXENIHXAGUDV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,3)11-14(15(21)19-10-9-18)20-16(22)23-12-13-7-5-4-6-8-13/h4-8,14H,10-12H2,1-3H3,(H,19,21)(H,20,22)/t14-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate has a molecular weight of 317.39 g/mol, XLogP of 2.36, 6 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)-4,4-dimethyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11623853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).