cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid

C10H19NO2 — CID 95363190

IUPACcis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)N[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C10H19NO2/c1-7(2)11-9-5-3-4-8(6-9)10(12)13/h7-9,11H,3-6H2,1-2H3,(H,12,13)/t8-,9+/m0/s1
InChIKeyNLLGMXLHDKDVLF-DTWKUNHWSA-N
MW185.27 g/mol
LogP1.63
Rot. Bonds3

About cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid

cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 95363190) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid
PubChem CID95363190
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namecis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)N[C@@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C10H19NO2/c1-7(2)11-9-5-3-4-8(6-9)10(12)13/h7-9,11H,3-6H2,1-2H3,(H,12,13)/t8-,9+/m0/s1
InChIKeyNLLGMXLHDKDVLF-DTWKUNHWSA-N
XLogP1.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,3S)-3-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 58431127
3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
CID 104881579
3-[[1-(diethylamino)-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
CID 63044247
3-[[(2R)-1-hydroxybutan-2-yl]amino]cyclohexane-1-carboxylic acid
CID 104881655
(1R)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 59877468
3-(cyclobutylamino)cyclohexane-1-carboxylic acid
CID 65066192
3-[(4-methoxy-4-methylpentan-2-yl)amino]cyclohexane-1-carboxylic acid
CID 65066289
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 104881581
3-[1-(4-fluorophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066345
3-(1-pyridin-4-ylethylamino)cyclohexane-1-carboxylic acid
CID 65066385
3-[1-(2,4,6-trimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066434
3-[[(1S)-1-(4-bromophenyl)ethyl]amino]cyclohexane-1-carboxylic acid
CID 114985913

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid (CID 95363190) is cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid is CC(C)N[C@@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is NLLGMXLHDKDVLF-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H19NO2/c1-7(2)11-9-5-3-4-8(6-9)10(12)13/h7-9,11H,3-6H2,1-2H3,(H,12,13)/t8-,9+/m0/s1.
What are the key properties of cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 185.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 95363190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).