[(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate

C12H23NO4 — CID 173052886

IUPAC[(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate
SMILESCCCNC(=O)O[C@H](OC(=O)C(C)C)C(C)C
InChIInChI=1S/C12H23NO4/c1-6-7-13-12(15)17-11(9(4)5)16-10(14)8(2)3/h8-9,11H,6-7H2,1-5H3,(H,13,15)/t11-/m0/s1
InChIKeyCBYWNJNCDQRYKO-NSHDSACASA-N
MW245.32 g/mol
LogP2.30
Rot. Bonds6

About [(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate

[(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate (PubChem CID 173052886) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is [(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate
PubChem CID173052886
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name[(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate
SMILESCCCNC(=O)O[C@H](OC(=O)C(C)C)C(C)C
InChIInChI=1S/C12H23NO4/c1-6-7-13-12(15)17-11(9(4)5)16-10(14)8(2)3/h8-9,11H,6-7H2,1-5H3,(H,13,15)/t11-/m0/s1
InChIKeyCBYWNJNCDQRYKO-NSHDSACASA-N
XLogP2.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl-[3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-oxopropyl]phosphinic acid
CID 87306600
dihydroxymethyl N-propylcarbamate
CID 174469308
(2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid
CID 87295688
[(2R)-2-fluoro-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propyl]phosphonous acid
CID 91366533
ethyl N-propylcarbamate
CID 12199
(2S)-2,5,5-trimethyl-2-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]hexanoic acid
CID 87295524
1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl 2-methylpropanoate
CID 87969283
2-methylbutyl N-propylcarbamate
CID 127538020
1-(propylcarbamoyloxy)ethyl prop-2-enoate
CID 155100969
[(2R)-3,3-dimethylbutan-2-yl] N-octylcarbamate
CID 134419359
(3R)-3-[4-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]phenyl]butanoic acid
CID 66662832
silyl N-propylcarbamate
CID 174599243

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate?
The IUPAC name of [(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate (CID 173052886) is [(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate.
What is the SMILES notation for [(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate?
The canonical SMILES for [(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate is CCCNC(=O)O[C@H](OC(=O)C(C)C)C(C)C.
What is the InChIKey of [(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate?
The InChIKey is CBYWNJNCDQRYKO-NSHDSACASA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-7-13-12(15)17-11(9(4)5)16-10(14)8(2)3/h8-9,11H,6-7H2,1-5H3,(H,13,15)/t11-/m0/s1.
What are the key properties of [(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate?
[(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate has a molecular weight of 245.32 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-methyl-1-(propylcarbamoyloxy)propyl] 2-methylpropanoate is sourced from PubChem (CID 173052886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).