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

C14H22N2O4 — CID 106317939

IUPACcis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
SMILESCNC(=O)C1(C)CCN(C(=O)[C@@H]2CCC[C@@H]2C(=O)O)C1
InChIInChI=1S/C14H22N2O4/c1-14(13(20)15-2)6-7-16(8-14)11(17)9-4-3-5-10(9)12(18)19/h9-10H,3-8H2,1-2H3,(H,15,20)(H,18,19)/t9-,10+,14?/m1/s1
InChIKeyLBIXYVLYSHVOEJ-GYJNLRRWSA-N
MW282.34 g/mol
LogP0.47
Rot. Bonds3

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

cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 106317939) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
PubChem CID106317939
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Namecis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid
SMILESCNC(=O)C1(C)CCN(C(=O)[C@@H]2CCC[C@@H]2C(=O)O)C1
InChIInChI=1S/C14H22N2O4/c1-14(13(20)15-2)6-7-16(8-14)11(17)9-4-3-5-10(9)12(18)19/h9-10H,3-8H2,1-2H3,(H,15,20)(H,18,19)/t9-,10+,14?/m1/s1
InChIKeyLBIXYVLYSHVOEJ-GYJNLRRWSA-N
XLogP0.47
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.47
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]cyclohexane-1-carboxylic acid
CID 106317932
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
cis-(1S,2R)-2-(4-ethyl-4-methylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 114092294
3-methyl-1-(2-methylcyclopentanecarbonyl)piperidine-3-carboxylic acid
CID 107175456
1-(cyclobutanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63143159
1-(2-aminoacetyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318155
1-N,1-N,3-N,3-tetramethylpyrrolidine-1,3-dicarboxamide
CID 106132532
2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120976964
1-[2-(cyclopropylamino)acetyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 114172830

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid (CID 106317939) is cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid is CNC(=O)C1(C)CCN(C(=O)[C@@H]2CCC[C@@H]2C(=O)O)C1.
What is the InChIKey of cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?
The InChIKey is LBIXYVLYSHVOEJ-GYJNLRRWSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(13(20)15-2)6-7-16(8-14)11(17)9-4-3-5-10(9)12(18)19/h9-10H,3-8H2,1-2H3,(H,15,20)(H,18,19)/t9-,10+,14?/m1/s1.
What are the key properties of cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid?
cis-(1S,2R)-2-[3-methyl-3-(methylcarbamoyl)pyrrolidine-1-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 0.47, 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]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106317939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).