cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid

C12H22N2O3 — CID 93367078

IUPACcis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESNCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C12H22N2O3/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(16)17/h9-10H,1-8,13H2,(H,14,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyQMODQSKSCJIRQG-ZJUUUORDSA-N
MW242.32 g/mol
LogP0.73
Rot. Bonds6

About cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid (PubChem CID 93367078) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid
PubChem CID93367078
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namecis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid
SMILESNCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C12H22N2O3/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(16)17/h9-10H,1-8,13H2,(H,14,15)(H,16,17)/t9-,10+/m1/s1
InChIKeyQMODQSKSCJIRQG-ZJUUUORDSA-N
XLogP0.73
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(decylcarbamoyl)cyclohexane-1-carboxylic acid
CID 5139462
2-[3-(methylamino)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61403958
cis-(1S,2R)-2-(6-hydroxyhexylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114093307
2-(hex-5-ynylcarbamoyl)cyclohexane-1-carboxylic acid
CID 103829449
2-(3-sulfamoylpropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 113361074
2-(3-pyrrolidin-1-ylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 43579840
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]cyclohexane-1-carboxylic acid
CID 71264419
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
cis-(1S,2R)-2-(2-acetamidoethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 42302869
2-(2-cyclobutylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 115752919
trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7316355
N-(3-aminopropyl)-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide;hydrochloride
CID 119406822

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid (CID 93367078) is cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid is NCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid?
The InChIKey is QMODQSKSCJIRQG-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22N2O3/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(16)17/h9-10H,1-8,13H2,(H,14,15)(H,16,17)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(4-aminobutylcarbamoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 93367078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).