cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid

C9H17NO2 — CID 67863666

IUPACcis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid
SMILESCC(N)[C@H]1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C9H17NO2/c1-6(10)7-3-2-4-8(5-7)9(11)12/h6-8H,2-5,10H2,1H3,(H,11,12)/t6?,7-,8+/m0/s1
InChIKeyYPEAXHXQYLNGJT-ZHFSPANRSA-N
MW171.24 g/mol
LogP1.22
Rot. Bonds2

About cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid (PubChem CID 67863666) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid
PubChem CID67863666
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namecis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid
SMILESCC(N)[C@H]1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C9H17NO2/c1-6(10)7-3-2-4-8(5-7)9(11)12/h6-8H,2-5,10H2,1H3,(H,11,12)/t6?,7-,8+/m0/s1
InChIKeyYPEAXHXQYLNGJT-ZHFSPANRSA-N
XLogP1.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 59877468
cis-(1S,3R)-3-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 95363190
(1S)-1-[(1S,3S)-3-methylcyclohexyl]ethanamine
CID 124508943
1-(3-methylcyclohexyl)ethanamine
CID 54595475
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
1-aminoethanol;cyclohexanecarboxylic acid
CID 173051544
3-[(2-amino-4-methylpentanoyl)amino]cyclohexane-1-carboxylic acid
CID 55147492
3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylic acid
CID 104881579
3-(propan-2-yloxycarbonylamino)cyclohexane-1-carboxylic acid
CID 63044385
trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]cyclohexane-1-carboxylic acid
CID 63044400
(3S)-3-aminocyclohexane-1-carboxylic acid
CID 67383005

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid (CID 67863666) is cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid is CC(N)[C@H]1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid?
The InChIKey is YPEAXHXQYLNGJT-ZHFSPANRSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(10)7-3-2-4-8(5-7)9(11)12/h6-8H,2-5,10H2,1H3,(H,11,12)/t6?,7-,8+/m0/s1.
What are the key properties of cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid has a molecular weight of 171.24 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(1-aminoethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67863666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).