ethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate

C21H21FN4O3 — CID 135921505

IUPACethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(F)ccc2O)nc2ccccc12
InChIInChI=1S/C21H21FN4O3/c1-2-29-21(28)15-10-23-11-17(15)25-19-13-5-3-4-6-16(13)24-20(26-19)14-9-12(22)7-8-18(14)27/h3-9,15,17,23,27H,2,10-11H2,1H3,(H,24,25,26)/t15-,17-/m1/s1
InChIKeyFMLDBFUXSBWTPY-NVXWUHKLSA-N
MW396.42 g/mol
LogP2.70
Rot. Bonds5

About ethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate

ethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate (PubChem CID 135921505) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is ethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate
PubChem CID135921505
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Nameethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(F)ccc2O)nc2ccccc12
InChIInChI=1S/C21H21FN4O3/c1-2-29-21(28)15-10-23-11-17(15)25-19-13-5-3-4-6-16(13)24-20(26-19)14-9-12(22)7-8-18(14)27/h3-9,15,17,23,27H,2,10-11H2,1H3,(H,24,25,26)/t15-,17-/m1/s1
InChIKeyFMLDBFUXSBWTPY-NVXWUHKLSA-N
XLogP2.70
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate (CID 135921505) is ethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CNC[C@H]1Nc1nc(-c2cc(F)ccc2O)nc2ccccc12.
What is the InChIKey of ethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate?
The InChIKey is FMLDBFUXSBWTPY-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-2-29-21(28)15-10-23-11-17(15)25-19-13-5-3-4-6-16(13)24-20(26-19)14-9-12(22)7-8-18(14)27/h3-9,15,17,23,27H,2,10-11H2,1H3,(H,24,25,26)/t15-,17-/m1/s1.
What are the key properties of ethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate?
ethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-[[2-(5-fluoro-2-hydroxyphenyl)quinazolin-4-yl]amino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 135921505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).