(3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid

C18H19N3O4 — CID 120979644

IUPAC(3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)Cn2cnc3ccccc3c2=O)C[C@@H]1C1CC1
InChIInChI=1S/C18H19N3O4/c22-16(20-7-13(11-5-6-11)14(8-20)18(24)25)9-21-10-19-15-4-2-1-3-12(15)17(21)23/h1-4,10-11,13-14H,5-9H2,(H,24,25)/t13-,14+/m1/s1
InChIKeyFVWLEUUDFRDTMW-KGLIPLIRSA-N
MW341.37 g/mol
LogP0.97
Rot. Bonds4

About (3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 120979644) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID120979644
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)Cn2cnc3ccccc3c2=O)C[C@@H]1C1CC1
InChIInChI=1S/C18H19N3O4/c22-16(20-7-13(11-5-6-11)14(8-20)18(24)25)9-21-10-19-15-4-2-1-3-12(15)17(21)23/h1-4,10-11,13-14H,5-9H2,(H,24,25)/t13-,14+/m1/s1
InChIKeyFVWLEUUDFRDTMW-KGLIPLIRSA-N
XLogP0.97
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 7874856
3-(2-oxo-2-pyrrolidin-1-ylethyl)quinazolin-4-one
CID 4908291
2-(4-oxoquinazolin-3-yl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 46403234
3-[2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 134012425
3-[2-(4-cyclopropyl-2-methylpiperazin-1-yl)-2-oxoethyl]quinazolin-4-one
CID 157013903
(3R,4R)-4-cyclopropyl-1-(2-naphthalen-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 120979377
3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 97150971
3-[2-oxo-2-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)ethyl]quinazolin-4-one
CID 122272666
3-[2-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]quinazolin-4-one
CID 72926465
3-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 42907612
3-[1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159971
(3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979692

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 120979644) is (3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)Cn2cnc3ccccc3c2=O)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FVWLEUUDFRDTMW-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-16(20-7-13(11-5-6-11)14(8-20)18(24)25)9-21-10-19-15-4-2-1-3-12(15)17(21)23/h1-4,10-11,13-14H,5-9H2,(H,24,25)/t13-,14+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).