3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid

C20H22N2O3 — CID 122012776

IUPAC3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N[C@@H]2C[C@H]2c2cccc3ccccc23)C1
InChIInChI=1S/C20H22N2O3/c1-20(18(23)24)9-10-22(12-20)19(25)21-17-11-16(17)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,16-17H,9-12H2,1H3,(H,21,25)(H,23,24)/t16-,17+,20?/m0/s1
InChIKeyGTSGROYCANAMCK-QJNHQHDKSA-N
MW338.41 g/mol
LogP3.20
Rot. Bonds3

About 3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122012776) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122012776
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)N[C@@H]2C[C@H]2c2cccc3ccccc23)C1
InChIInChI=1S/C20H22N2O3/c1-20(18(23)24)9-10-22(12-20)19(25)21-17-11-16(17)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,16-17H,9-12H2,1H3,(H,21,25)(H,23,24)/t16-,17+,20?/m0/s1
InChIKeyGTSGROYCANAMCK-QJNHQHDKSA-N
XLogP3.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122012282
3-methyl-1-[(2-phenyloxolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122004919
1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122003795
3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122090353
1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122000501
methyl 1-[[2-(3-fluorophenyl)cyclopropyl]carbamoyl]-3-methylpyrrolidine-3-carboxylate
CID 84588477
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147544
3-methyl-1-[[(1R,2S)-1-methyl-2-phenylcyclopropyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015395
1-[2-(2,3-dihydro-1H-inden-1-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122015917
1-[(2-aminocyclohexyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149031
1-[[(1R,2S)-2-fluorocyclopentyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122015648
1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122009406

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122012776) is 3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)N[C@@H]2C[C@H]2c2cccc3ccccc23)C1.
What is the InChIKey of 3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GTSGROYCANAMCK-QJNHQHDKSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-20(18(23)24)9-10-22(12-20)19(25)21-17-11-16(17)15-8-4-6-13-5-2-3-7-14(13)15/h2-8,16-17H,9-12H2,1H3,(H,21,25)(H,23,24)/t16-,17+,20?/m0/s1.
What are the key properties of 3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[(1R,2S)-2-naphthalen-1-ylcyclopropyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122012776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).