3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid

C16H20N2O3 — CID 63144521

IUPAC3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2NCCc3ccccc32)C1
InChIInChI=1S/C16H20N2O3/c1-16(15(20)21)7-9-18(10-16)14(19)13-12-5-3-2-4-11(12)6-8-17-13/h2-5,13,17H,6-10H2,1H3,(H,20,21)
InChIKeyRCSRTUZISLRKMV-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.20
Rot. Bonds2

About 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63144521) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63144521
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2NCCc3ccccc32)C1
InChIInChI=1S/C16H20N2O3/c1-16(15(20)21)7-9-18(10-16)14(19)13-12-5-3-2-4-11(12)6-8-17-13/h2-5,13,17H,6-10H2,1H3,(H,20,21)
InChIKeyRCSRTUZISLRKMV-UHFFFAOYSA-N
XLogP1.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanone
CID 99849919
[4-(methoxymethyl)piperidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
CID 63978237
(3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681473
1-[2-(2,3-dihydro-1H-inden-1-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122015917
1-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256820
(3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 125133836
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
sodium (1R)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 122531352
1,2,3,4-tetrahydroisoquinoline-1-carboxamide;dihydrochloride
CID 173135216
1-(cyclobutanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63143159
(3S)-1-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695421
2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone
CID 115104650

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid (CID 63144521) is 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C2NCCc3ccccc32)C1.
What is the InChIKey of 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RCSRTUZISLRKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(15(20)21)7-9-18(10-16)14(19)13-12-5-3-2-4-11(12)6-8-17-13/h2-5,13,17H,6-10H2,1H3,(H,20,21).
What are the key properties of 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,2,3,4-tetrahydroisoquinoline-1-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63144521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).