methyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate

C16H29NO4 — CID 163507458

IUPACmethyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)CC1CCCCCCC1)C(C)(C)O
InChIInChI=1S/C16H29NO4/c1-16(2,20)14(17-15(19)21-3)13(18)11-12-9-7-5-4-6-8-10-12/h12,14,20H,4-11H2,1-3H3,(H,17,19)/t14-/m1/s1
InChIKeyCZSSTLSIYMOIEC-CQSZACIVSA-N
MW299.41 g/mol
LogP2.80
Rot. Bonds5

About methyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate

methyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate (PubChem CID 163507458) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is methyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate
PubChem CID163507458
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Namemethyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)CC1CCCCCCC1)C(C)(C)O
InChIInChI=1S/C16H29NO4/c1-16(2,20)14(17-15(19)21-3)13(18)11-12-9-7-5-4-6-8-10-12/h12,14,20H,4-11H2,1-3H3,(H,17,19)/t14-/m1/s1
InChIKeyCZSSTLSIYMOIEC-CQSZACIVSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2-cyclohexylacetyl)amino]carbamate
CID 17369174
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl 2-(cyclohexylmethyl)-3-hydroxy-3-methylbutanoate
CID 164683725
methyl N-[(2S)-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 59259280
1-cyclobutyl-3-methoxybutan-2-one
CID 79616644
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585
tert-butyl N-[2-cyclohexyl-1-[(2S)-oxiran-2-yl]ethyl]carbamate
CID 143558141
tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate
CID 163923259
1-cyclobutyl-3-methoxy-4,4-dimethylpentan-2-one
CID 116709725
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl (2S)-2-[(2-cycloheptylacetyl)amino]propanoate
CID 103822349

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate?
The IUPAC name of methyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate (CID 163507458) is methyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate is COC(=O)N[C@H](C(=O)CC1CCCCCCC1)C(C)(C)O.
What is the InChIKey of methyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate?
The InChIKey is CZSSTLSIYMOIEC-CQSZACIVSA-N. The full InChI is InChI=1S/C16H29NO4/c1-16(2,20)14(17-15(19)21-3)13(18)11-12-9-7-5-4-6-8-10-12/h12,14,20H,4-11H2,1-3H3,(H,17,19)/t14-/m1/s1.
What are the key properties of methyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate?
methyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate has a molecular weight of 299.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-1-cyclooctyl-4-hydroxy-4-methyl-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 163507458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).