(3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

C19H23N3O4 — CID 72857568

IUPAC(3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCN1Cc2ccccc2N(CC(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)C1=O
InChIInChI=1S/C19H23N3O4/c1-20-8-13-4-2-3-5-16(13)22(19(20)26)11-17(23)21-9-14(12-6-7-12)15(10-21)18(24)25/h2-5,12,14-15H,6-11H2,1H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyQSSHAWMUHXMSBD-LSDHHAIUSA-N
MW357.41 g/mol
LogP1.63
Rot. Bonds4

About (3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 72857568) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID72857568
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCN1Cc2ccccc2N(CC(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)C1=O
InChIInChI=1S/C19H23N3O4/c1-20-8-13-4-2-3-5-16(13)22(19(20)26)11-17(23)21-9-14(12-6-7-12)15(10-21)18(24)25/h2-5,12,14-15H,6-11H2,1H3,(H,24,25)/t14-,15+/m0/s1
InChIKeyQSSHAWMUHXMSBD-LSDHHAIUSA-N
XLogP1.63
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[2-(1,3-dioxoisoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979125
3-methyl-1-[2-oxo-2-(oxolan-3-yl)ethyl]-4H-quinazolin-2-one
CID 104751611
(3R,4R)-4-cyclopropyl-1-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120979025
(3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120979644
(3R,4R)-4-cyclopropyl-1-(2-phenylmethoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120978786
(3R,4R)-4-cyclopropyl-1-(2-naphthalen-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 120979377
1-[2-(chloromethyl)prop-2-enyl]-3-methyl-4H-quinazolin-2-one
CID 103065853
(3R,4R)-4-cyclopropyl-1-[2-(2-phenylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 120979106
(3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979605
(3R,4R)-1-[3-(1,3-benzoxazol-2-yl)propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980151
(3S,4S)-1-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950700
(3R,4R)-4-cyclopropyl-1-(2-methyl-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 120979366

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 72857568) is (3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid is CN1Cc2ccccc2N(CC(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)C1=O.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QSSHAWMUHXMSBD-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-20-8-13-4-2-3-5-16(13)22(19(20)26)11-17(23)21-9-14(12-6-7-12)15(10-21)18(24)25/h2-5,12,14-15H,6-11H2,1H3,(H,24,25)/t14-,15+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-[2-(3-methyl-2-oxo-4H-quinazolin-1-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72857568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).