cis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate

C20H23N3O4 — CID 154847151

IUPACcis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCC(n2cnc3ccccc3c2=O)C1
InChIInChI=1S/C20H23N3O4/c1-2-27-20(26)15-8-7-14(15)18(24)22-10-9-13(11-22)23-12-21-17-6-4-3-5-16(17)19(23)25/h3-6,12-15H,2,7-11H2,1H3/t13?,14-,15+/m0/s1
InChIKeyVZYMECNCMOWTGV-NOYMGPGASA-N
MW369.42 g/mol
LogP1.76
Rot. Bonds4

About cis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate

cis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate (PubChem CID 154847151) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate
PubChem CID154847151
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Namecis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCC(n2cnc3ccccc3c2=O)C1
InChIInChI=1S/C20H23N3O4/c1-2-27-20(26)15-8-7-14(15)18(24)22-10-9-13(11-22)23-12-21-17-6-4-3-5-16(17)19(23)25/h3-6,12-15H,2,7-11H2,1H3/t13?,14-,15+/m0/s1
InChIKeyVZYMECNCMOWTGV-NOYMGPGASA-N
XLogP1.76
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate (CID 154847151) is cis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate is CCOC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCC(n2cnc3ccccc3c2=O)C1.
What is the InChIKey of cis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate?
The InChIKey is VZYMECNCMOWTGV-NOYMGPGASA-N. The full InChI is InChI=1S/C20H23N3O4/c1-2-27-20(26)15-8-7-14(15)18(24)22-10-9-13(11-22)23-12-21-17-6-4-3-5-16(17)19(23)25/h3-6,12-15H,2,7-11H2,1H3/t13?,14-,15+/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate?
cis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-[3-(4-oxoquinazolin-3-yl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 154847151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).