[(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid

C16H31NO4 — CID 70055412

IUPAC[(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid
SMILESCCC(CC)C(O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)O
InChIInChI=1S/C16H31NO4/c1-3-12(4-2)14(18)15(19)13(17-16(20)21)10-11-8-6-5-7-9-11/h11-15,17-19H,3-10H2,1-2H3,(H,20,21)/t13-,14?,15+/m0/s1
InChIKeyUNUYUGRJCZSYQQ-ZHDDOTHNSA-N
MW301.43 g/mol
LogP2.75
Rot. Bonds8

About [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid

[(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid (PubChem CID 70055412) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid
PubChem CID70055412
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name[(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid
SMILESCCC(CC)C(O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)O
InChIInChI=1S/C16H31NO4/c1-3-12(4-2)14(18)15(19)13(17-16(20)21)10-11-8-6-5-7-9-11/h11-15,17-19H,3-10H2,1-2H3,(H,20,21)/t13-,14?,15+/m0/s1
InChIKeyUNUYUGRJCZSYQQ-ZHDDOTHNSA-N
XLogP2.75
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-(-)-2-(tert-Butoxycarbonylamino)-3-cyclohexyl-1-propanol
CID 11043405
N-Boc-L-cyclohexylglycinol
CID 16217740
(2S,3R,4S)-2-[(tert-Butyloxycarbonyl)amino]-1-cyclohexyl-3,4-dihydroxy-6-methylheptane
CID 9974740
N-Boc-D-cyclohexylglycinol
CID 12194289
Tert-butyl N-(1-cyclohexyl-2-hydroxyethyl)carbamate
CID 22037861
[(3R)-1-(1-fluorocyclohexyl)-3-hydroxy-4,4-dimethylpentan-2-yl]carbamic acid
CID 68002324
[1-(4,4-Difluorocyclohexyl)-1-hydroxypropan-2-yl]carbamic acid
CID 69262808
tert-butyl N-[(1R,2R)-1-cyclohexyl-3-hydroxy-2-methylpropyl]carbamate
CID 42643137
tert-butyl N-[(1R,2R)-1-cyclohexyl-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 102037529
(4S)-4-[(1S,2S)-1,2-dihydroxy-2-methylheptyl]-6,6-dimethyl-1,3-oxazinan-2-one
CID 134966400
(4S)-4-[(1S,2S)-1,2-dihydroxy-2,3-dimethylpentyl]-1,3-oxazinan-2-one
CID 134966441
tert-butyl N-[(2S,3R)-1-cyclohexyl-3-(2-ethoxyethoxy)-4-hydroxybutan-2-yl]carbamate
CID 134972004

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid?
The IUPAC name of [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid (CID 70055412) is [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid.
What is the SMILES notation for [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid?
The canonical SMILES for [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid is CCC(CC)C(O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)O.
What is the InChIKey of [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid?
The InChIKey is UNUYUGRJCZSYQQ-ZHDDOTHNSA-N. The full InChI is InChI=1S/C16H31NO4/c1-3-12(4-2)14(18)15(19)13(17-16(20)21)10-11-8-6-5-7-9-11/h11-15,17-19H,3-10H2,1-2H3,(H,20,21)/t13-,14?,15+/m0/s1.
What are the key properties of [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid?
[(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid has a molecular weight of 301.43 g/mol, XLogP of 2.75, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-cyclohexyl-5-ethyl-3,4-dihydroxyheptan-2-yl]carbamic acid is sourced from PubChem (CID 70055412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).