[1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid

C10H17N3O3 — CID 57258951

IUPAC[1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)(C)CC(NC(=O)O)C(=O)NCC#N
InChIInChI=1S/C10H17N3O3/c1-10(2,3)6-7(13-9(15)16)8(14)12-5-4-11/h7,13H,5-6H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyNQTUMCYKADIRIM-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.70
Rot. Bonds4

About [1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid

[1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 57258951) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is [1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
PubChem CID57258951
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name[1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
SMILESCC(C)(C)CC(NC(=O)O)C(=O)NCC#N
InChIInChI=1S/C10H17N3O3/c1-10(2,3)6-7(13-9(15)16)8(14)12-5-4-11/h7,13H,5-6H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyNQTUMCYKADIRIM-UHFFFAOYSA-N
XLogP0.70
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-4,4-dimethyl-2-(methylamino)pentanamide
CID 163446336
2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetic acid
CID 153047675
2-bromo-N-(cyanomethyl)-3-methylbutanamide
CID 61207319
N-(cyanomethyl)-3,4,4-trimethylpentanamide
CID 63820858
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid
CID 174159515
(2S)-N,2,4,4-tetramethylpentanamide
CID 58247049
methyl (2S)-2,4,4-trimethylpentanoate
CID 87851935
2-amino-N-(cyanomethyl)-3-methylbutanamide
CID 61253488
N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide
CID 10265379
[(2S)-1-[[1-(2-amino-1-hydroxy-2-oxoethyl)-3-fluorocyclobutyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
CID 90269154
[5-amino-6-(cyanomethylamino)-6-oxohexyl]carbamic acid
CID 87849237

Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid (CID 57258951) is [1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid is CC(C)(C)CC(NC(=O)O)C(=O)NCC#N.
What is the InChIKey of [1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is NQTUMCYKADIRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-10(2,3)6-7(13-9(15)16)8(14)12-5-4-11/h7,13H,5-6H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of [1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid?
[1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 227.26 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 57258951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).