(3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C15H18N2O3 — CID 44588802

IUPAC(3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H18N2O3/c18-14(12-6-3-7-16-12)17-9-11-5-2-1-4-10(11)8-13(17)15(19)20/h1-2,4-5,12-13,16H,3,6-9H2,(H,19,20)/t12-,13-/m0/s1
InChIKeyRDHDRXSZZBDTRD-STQMWFEESA-N
MW274.32 g/mol
LogP0.78
Rot. Bonds2

About (3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 44588802) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID44588802
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1
InChIInChI=1S/C15H18N2O3/c18-14(12-6-3-7-16-12)17-9-11-5-2-1-4-10(11)8-13(17)15(19)20/h1-2,4-5,12-13,16H,3,6-9H2,(H,19,20)/t12-,13-/m0/s1
InChIKeyRDHDRXSZZBDTRD-STQMWFEESA-N
XLogP0.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 44588802) is (3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1.
What is the InChIKey of (3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is RDHDRXSZZBDTRD-STQMWFEESA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14(12-6-3-7-16-12)17-9-11-5-2-1-4-10(11)8-13(17)15(19)20/h1-2,4-5,12-13,16H,3,6-9H2,(H,19,20)/t12-,13-/m0/s1.
What are the key properties of (3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 44588802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).