ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate

C19H22BrN3O4 — CID 97100044

IUPACethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)CCCN1C(=O)CCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H22BrN3O4/c1-3-27-18(26)19(2)8-4-9-23(19)16(24)7-10-22-12-21-15-6-5-13(20)11-14(15)17(22)25/h5-6,11-12H,3-4,7-10H2,1-2H3/t19-/m0/s1
InChIKeyJXAYPGGQEXMVTI-IBGZPJMESA-N
MW436.31 g/mol
LogP2.49
Rot. Bonds5

About ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate

ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate (PubChem CID 97100044) has the molecular formula C19H22BrN3O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate
PubChem CID97100044
Molecular FormulaC19H22BrN3O4
Molecular Weight436.31 g/mol
Exact Mass435.08
IUPAC Nameethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(C)CCCN1C(=O)CCn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C19H22BrN3O4/c1-3-27-18(26)19(2)8-4-9-23(19)16(24)7-10-22-12-21-15-6-5-13(20)11-14(15)17(22)25/h5-6,11-12H,3-4,7-10H2,1-2H3/t19-/m0/s1
InChIKeyJXAYPGGQEXMVTI-IBGZPJMESA-N
XLogP2.49
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate (CID 97100044) is ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate is CCOC(=O)[C@]1(C)CCCN1C(=O)CCn1cnc2ccc(Br)cc2c1=O.
What is the InChIKey of ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate?
The InChIKey is JXAYPGGQEXMVTI-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22BrN3O4/c1-3-27-18(26)19(2)8-4-9-23(19)16(24)7-10-22-12-21-15-6-5-13(20)11-14(15)17(22)25/h5-6,11-12H,3-4,7-10H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate?
ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate has a molecular weight of 436.31 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 97100044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).