methyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate

C17H31NO3 — CID 58185460

IUPACmethyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C[C@H]1CCCC[C@@H]1C(C)C)C(C)C
InChIInChI=1S/C17H31NO3/c1-11(2)14-9-7-6-8-13(14)10-15(19)16(12(3)4)18-17(20)21-5/h11-14,16H,6-10H2,1-5H3,(H,18,20)/t13-,14-,16+/m1/s1
InChIKeyBWTQDVXZSMWIME-FMKPAKJESA-N
MW297.44 g/mol
LogP3.79
Rot. Bonds6

About methyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate

methyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate (PubChem CID 58185460) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is methyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate
PubChem CID58185460
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Namemethyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C[C@H]1CCCC[C@@H]1C(C)C)C(C)C
InChIInChI=1S/C17H31NO3/c1-11(2)14-9-7-6-8-13(14)10-15(19)16(12(3)4)18-17(20)21-5/h11-14,16H,6-10H2,1-5H3,(H,18,20)/t13-,14-,16+/m1/s1
InChIKeyBWTQDVXZSMWIME-FMKPAKJESA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate with MolForge

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Related Compounds

methyl N-[(3R)-2-methyl-4-oxohexan-3-yl]carbamate
CID 88887792
ethyl 2-(2-propan-2-ylcyclohexyl)acetate
CID 58689217
(1R)-2-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]cyclopentane-1-carboxylic acid
CID 139436584
methyl N-[(2S)-3-methyl-1-(3-methylbutan-2-ylamino)-1-oxobutan-2-yl]carbamate
CID 130457173
3-(2-propan-2-ylcyclohexyl)propanoic acid
CID 84733624
methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate
CID 58185325
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518
tert-butyl N-[1-[(2-propan-2-ylcyclohexyl)amino]propan-2-yl]carbamate
CID 107247960
methyl N-[2-(methoxycarbonylamino)-3-methylbutanoyl]carbamate
CID 141273313
methyl N-[(1S)-1-cyclohexyl-4-methyl-2-oxopentyl]carbamate
CID 161131718
methyl N-(3-methylbutan-2-yl)carbamate
CID 3614647
methyl N-[(2S)-3-methyl-1-[[1-(2-methylpropanoylamino)cyclopropyl]methylamino]-1-oxobutan-2-yl]carbamate
CID 58185231

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate?
The IUPAC name of methyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate (CID 58185460) is methyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate is COC(=O)N[C@H](C(=O)C[C@H]1CCCC[C@@H]1C(C)C)C(C)C.
What is the InChIKey of methyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate?
The InChIKey is BWTQDVXZSMWIME-FMKPAKJESA-N. The full InChI is InChI=1S/C17H31NO3/c1-11(2)14-9-7-6-8-13(14)10-15(19)16(12(3)4)18-17(20)21-5/h11-14,16H,6-10H2,1-5H3,(H,18,20)/t13-,14-,16+/m1/s1.
What are the key properties of methyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate?
methyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate has a molecular weight of 297.44 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-4-methyl-2-oxo-1-[(1R,2R)-2-propan-2-ylcyclohexyl]pentan-3-yl]carbamate is sourced from PubChem (CID 58185460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).