cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C15H24N2O4 — CID 106317932

IUPACcis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCNC(=O)C1(C)CCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)C1
InChIInChI=1S/C15H24N2O4/c1-15(14(21)16-2)7-8-17(9-15)12(18)10-5-3-4-6-11(10)13(19)20/h10-11H,3-9H2,1-2H3,(H,16,21)(H,19,20)/t10-,11+,15?/m1/s1
InChIKeyXNCWDYBKVKGZRS-SPJRPDJQSA-N
MW296.37 g/mol
LogP0.86
Rot. Bonds3

About cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 106317932) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID106317932
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Namecis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESCNC(=O)C1(C)CCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)C1
InChIInChI=1S/C15H24N2O4/c1-15(14(21)16-2)7-8-17(9-15)12(18)10-5-3-4-6-11(10)13(19)20/h10-11H,3-9H2,1-2H3,(H,16,21)(H,19,20)/t10-,11+,15?/m1/s1
InChIKeyXNCWDYBKVKGZRS-SPJRPDJQSA-N
XLogP0.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 106317939
cis-(1R,2S)-4-methyl-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 106317961
2-(4,4-dimethylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103978731
N,3-dimethyl-1-(2-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxamide
CID 106318369
1-(azetidine-3-carbonyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318282
1-N,1-N,3-N,3-tetramethylpyrrolidine-1,3-dicarboxamide
CID 106132532
2-[cyclopropyl-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]amino]acetic acid
CID 106320560
2-[4-(2-carboxycyclohexanecarbonyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 4025165
3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
CID 115731665
1-(2-aminoacetyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318155
2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120976964
cis-(1S,2R)-2-(4-ethyl-4-methylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 114092294

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 106317932) is cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is CNC(=O)C1(C)CCN(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)C1.
What is the InChIKey of cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is XNCWDYBKVKGZRS-SPJRPDJQSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-15(14(21)16-2)7-8-17(9-15)12(18)10-5-3-4-6-11(10)13(19)20/h10-11H,3-9H2,1-2H3,(H,16,21)(H,19,20)/t10-,11+,15?/m1/s1.
What are the key properties of cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106317932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).