methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate

C18H21N3O5 — CID 99984230

IUPACmethyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C18H21N3O5/c1-25-12-9-15(18(24)26-2)21(10-12)16(22)7-8-20-11-19-14-6-4-3-5-13(14)17(20)23/h3-6,11-12,15H,7-10H2,1-2H3/t12-,15+/m1/s1
InChIKeyGIILRFFLWDZSTO-DOMZBBRYSA-N
MW359.38 g/mol
LogP0.58
Rot. Bonds5

About methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 99984230) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate
PubChem CID99984230
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Namemethyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C18H21N3O5/c1-25-12-9-15(18(24)26-2)21(10-12)16(22)7-8-20-11-19-14-6-4-3-5-13(14)17(20)23/h3-6,11-12,15H,7-10H2,1-2H3/t12-,15+/m1/s1
InChIKeyGIILRFFLWDZSTO-DOMZBBRYSA-N
XLogP0.58
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate (CID 99984230) is methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC)CN1C(=O)CCn1cnc2ccccc2c1=O.
What is the InChIKey of methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is GIILRFFLWDZSTO-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-25-12-9-15(18(24)26-2)21(10-12)16(22)7-8-20-11-19-14-6-4-3-5-13(14)17(20)23/h3-6,11-12,15H,7-10H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-methoxy-1-[3-(4-oxoquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 99984230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).