(3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid

C16H19N3O4 — CID 95229329

IUPAC(3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc2[nH]c(=O)c(CN3CC[C@@](N)(C(=O)O)C3)cc2c1
InChIInChI=1S/C16H19N3O4/c1-23-12-2-3-13-10(7-12)6-11(14(20)18-13)8-19-5-4-16(17,9-19)15(21)22/h2-3,6-7H,4-5,8-9,17H2,1H3,(H,18,20)(H,21,22)/t16-/m0/s1
InChIKeySSKUXISGAJCTRK-INIZCTEOSA-N
MW317.35 g/mol
LogP0.52
Rot. Bonds4

About (3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid

(3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 95229329) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is (3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID95229329
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name(3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc2[nH]c(=O)c(CN3CC[C@@](N)(C(=O)O)C3)cc2c1
InChIInChI=1S/C16H19N3O4/c1-23-12-2-3-13-10(7-12)6-11(14(20)18-13)8-19-5-4-16(17,9-19)15(21)22/h2-3,6-7H,4-5,8-9,17H2,1H3,(H,18,20)(H,21,22)/t16-/m0/s1
InChIKeySSKUXISGAJCTRK-INIZCTEOSA-N
XLogP0.52
TPSA108.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid (CID 95229329) is (3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid is COc1ccc2[nH]c(=O)c(CN3CC[C@@](N)(C(=O)O)C3)cc2c1.
What is the InChIKey of (3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SSKUXISGAJCTRK-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-23-12-2-3-13-10(7-12)6-11(14(20)18-13)8-19-5-4-16(17,9-19)15(21)22/h2-3,6-7H,4-5,8-9,17H2,1H3,(H,18,20)(H,21,22)/t16-/m0/s1.
What are the key properties of (3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid?
(3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95229329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).