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

C12H19NO3 — CID 139534269

IUPACcis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C12H19NO3/c14-11(13-6-1-2-7-13)9-4-3-5-10(8-9)12(15)16/h9-10H,1-8H2,(H,15,16)/t9-,10+/m0/s1
InChIKeyHTHBCHHNDIBWLG-VHSXEESVSA-N
MW225.29 g/mol
LogP1.50
Rot. Bonds2

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

cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 139534269) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID139534269
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namecis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@H](C(=O)N2CCCC2)C1
InChIInChI=1S/C12H19NO3/c14-11(13-6-1-2-7-13)9-4-3-5-10(8-9)12(15)16/h9-10H,1-8H2,(H,15,16)/t9-,10+/m0/s1
InChIKeyHTHBCHHNDIBWLG-VHSXEESVSA-N
XLogP1.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(morpholine-4-carbonyl)cyclohexane-1-carboxylic acid
CID 63789770
3-(thiomorpholine-4-carbonyl)cyclohexane-1-carboxylic acid
CID 63782956
3-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63790111
3-(4-cyclopropylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63782292
trans-(1R,3R)-3-[4-(trifluoromethyl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 124513759
3-(4-methylazepane-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103550750
cyclohexane-1,3-dicarboxylic acid;hydrochloride
CID 66831314
1-(3-aminocyclohexanecarbonyl)piperidine-4-carboxylic acid
CID 63046092
cis-(1S,3R)-3-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]cyclohexane-1-carboxylic acid
CID 124552883
3-(3-aminopiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103550534
cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid
CID 124606569
(3-aminocyclohexyl)-(azepan-1-yl)methanone
CID 62777003

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid (CID 139534269) is cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@H](C(=O)N2CCCC2)C1.
What is the InChIKey of cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is HTHBCHHNDIBWLG-VHSXEESVSA-N. The full InChI is InChI=1S/C12H19NO3/c14-11(13-6-1-2-7-13)9-4-3-5-10(8-9)12(15)16/h9-10H,1-8H2,(H,15,16)/t9-,10+/m0/s1.
What are the key properties of cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 139534269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).