2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid

C16H20N2O3 — CID 61370364

IUPAC2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C16H20N2O3/c19-15(20)9-13-6-3-7-18(13)16(21)14-8-11-4-1-2-5-12(11)10-17-14/h1-2,4-5,13-14,17H,3,6-10H2,(H,19,20)
InChIKeyBFXUNMSMJBIOCD-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.17
Rot. Bonds3

About 2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid

2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61370364) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid
PubChem CID61370364
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C16H20N2O3/c19-15(20)9-13-6-3-7-18(13)16(21)14-8-11-4-1-2-5-12(11)10-17-14/h1-2,4-5,13-14,17H,3,6-10H2,(H,19,20)
InChIKeyBFXUNMSMJBIOCD-UHFFFAOYSA-N
XLogP1.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidin-2-yl]acetic acid
CID 61371545
2-[1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]pyrrolidin-2-yl]acetic acid
CID 61371354
[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 62889291
1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
CID 104896094
1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
CID 61147948
methyl (2R)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylate;hydrochloride
CID 67873772
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
2,3-dihydro-1H-indol-2-yl-(2-ethylpyrrolidin-1-yl)methanone
CID 76895259
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
(2R)-N-(furan-2-ylmethyl)-1-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxamide
CID 40958031
N-(2,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-2-carboxamide
CID 4902936
2,3-dihydro-1H-indol-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634670

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid (CID 61370364) is 2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C(=O)C1Cc2ccccc2CN1.
What is the InChIKey of 2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is BFXUNMSMJBIOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15(20)9-13-6-3-7-18(13)16(21)14-8-11-4-1-2-5-12(11)10-17-14/h1-2,4-5,13-14,17H,3,6-10H2,(H,19,20).
What are the key properties of 2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid?
2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 288.35 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61370364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).