3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid

C18H24N2O3 — CID 122014504

IUPAC3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc2c(c1)[C@@H](NC(=O)N1CCC(C)(C(=O)O)C1)CCC2
InChIInChI=1S/C18H24N2O3/c1-12-6-7-13-4-3-5-15(14(13)10-12)19-17(23)20-9-8-18(2,11-20)16(21)22/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,19,23)(H,21,22)/t15-,18?/m0/s1
InChIKeyHJCCGMBYNPZIBH-BUSXIPJBSA-N
MW316.40 g/mol
LogP2.88
Rot. Bonds2

About 3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122014504) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122014504
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc2c(c1)[C@@H](NC(=O)N1CCC(C)(C(=O)O)C1)CCC2
InChIInChI=1S/C18H24N2O3/c1-12-6-7-13-4-3-5-15(14(13)10-12)19-17(23)20-9-8-18(2,11-20)16(21)22/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,19,23)(H,21,22)/t15-,18?/m0/s1
InChIKeyHJCCGMBYNPZIBH-BUSXIPJBSA-N
XLogP2.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-[[(1R)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015160
3-methyl-1-(4,5,6,7-tetrahydro-1H-indazol-7-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122007005
1-[(4-hydroxy-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122003795
1-[(4-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122000501
1-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122009406
1-(cyclooctylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146003
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147544
N-(2,6-dimethyl-2,3-dihydro-1H-inden-1-yl)-3-(hydroxymethyl)-3-methylpiperidine-1-carboxamide
CID 110024706
1-[(2,5-dimethylphenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63135826
3-methyl-1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122095076
3-methyl-1-[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122017176
1-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122005444

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122014504) is 3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid is Cc1ccc2c(c1)[C@@H](NC(=O)N1CCC(C)(C(=O)O)C1)CCC2.
What is the InChIKey of 3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HJCCGMBYNPZIBH-BUSXIPJBSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-12-6-7-13-4-3-5-15(14(13)10-12)19-17(23)20-9-8-18(2,11-20)16(21)22/h6-7,10,15H,3-5,8-9,11H2,1-2H3,(H,19,23)(H,21,22)/t15-,18?/m0/s1.
What are the key properties of 3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[(1S)-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122014504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).