[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate

C12H21NO3 — CID 141112494

IUPAC[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate
SMILESCN(C)C(=O)[C@H](CC1CCCCC1)OC=O
InChIInChI=1S/C12H21NO3/c1-13(2)12(15)11(16-9-14)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyHXXOOBLVMVRUDG-NSHDSACASA-N
MW227.30 g/mol
LogP1.59
Rot. Bonds5

About [(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate

[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate (PubChem CID 141112494) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is [(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate.

Molecular Properties

Compound Name[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate
PubChem CID141112494
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate
SMILESCN(C)C(=O)[C@H](CC1CCCCC1)OC=O
InChIInChI=1S/C12H21NO3/c1-13(2)12(15)11(16-9-14)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3/t11-/m0/s1
InChIKeyHXXOOBLVMVRUDG-NSHDSACASA-N
XLogP1.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-cyclohexyl-1-[2-methoxyethyl(methyl)amino]-1-oxopropan-2-yl] formate
CID 141112503
[(2S)-3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl] formate
CID 141112484
2-amino-3-cyclohexyl-N,N-dimethylpropanamide
CID 83618462
2-(cyclohexylmethylamino)-N,N,4-trimethylpentanamide
CID 43674999
ethyl N-[(2S)-1-cyclohexyl-3-oxopropan-2-yl]carbamate
CID 131720506
(2R,3R)-3-cyclohexyl-3-hydroxy-N,N,2-trimethylpropanamide
CID 14930114
cyclohexylmethyl N,N-dimethylcarbamate
CID 12696074
dimethyl 2-(cyclohexylmethyl)propanedioate
CID 22460415
(3R)-3-amino-4-cyclohexyl-2-hydroxy-N,N-bis(methoxymethyl)butanamide
CID 70065085
tert-butyl N-[3-cyclobutyl-1-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 58987170
3-[2-(cycloheptylmethylamino)ethyl]-1,1-dimethylurea
CID 83116093
2-amino-3-cyclopentyl-N-ethyl-N-methylpropanamide
CID 83618452

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate?
The IUPAC name of [(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate (CID 141112494) is [(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate.
What is the SMILES notation for [(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate?
The canonical SMILES for [(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate is CN(C)C(=O)[C@H](CC1CCCCC1)OC=O.
What is the InChIKey of [(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate?
The InChIKey is HXXOOBLVMVRUDG-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NO3/c1-13(2)12(15)11(16-9-14)8-10-6-4-3-5-7-10/h9-11H,3-8H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate?
[(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate has a molecular weight of 227.30 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl] formate is sourced from PubChem (CID 141112494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).