[[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid

C15H19ClFN3O4 — CID 122511227

IUPAC[[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid
SMILESCCOc1c([C@H](C)NNC(=O)O)cc(Cl)c(F)c1C1CNC(=O)C1
InChIInChI=1S/C15H19ClFN3O4/c1-3-24-14-9(7(2)19-20-15(22)23)5-10(16)13(17)12(14)8-4-11(21)18-6-8/h5,7-8,19-20H,3-4,6H2,1-2H3,(H,18,21)(H,22,23)/t7-,8?/m0/s1
InChIKeyMXVWYJPWJDDGLD-JAMMHHFISA-N
MW359.79 g/mol
LogP2.31
Rot. Bonds6

About [[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid

[[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid (PubChem CID 122511227) has the molecular formula C15H19ClFN3O4 and a molecular weight of 359.79 g/mol. Its IUPAC name is [[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid.

Molecular Properties

Compound Name[[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid
PubChem CID122511227
Molecular FormulaC15H19ClFN3O4
Molecular Weight359.79 g/mol
Exact Mass359.10
IUPAC Name[[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid
SMILESCCOc1c([C@H](C)NNC(=O)O)cc(Cl)c(F)c1C1CNC(=O)C1
InChIInChI=1S/C15H19ClFN3O4/c1-3-24-14-9(7(2)19-20-15(22)23)5-10(16)13(17)12(14)8-4-11(21)18-6-8/h5,7-8,19-20H,3-4,6H2,1-2H3,(H,18,21)(H,22,23)/t7-,8?/m0/s1
InChIKeyMXVWYJPWJDDGLD-JAMMHHFISA-N
XLogP2.31
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid?
The IUPAC name of [[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid (CID 122511227) is [[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid.
What is the SMILES notation for [[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid?
The canonical SMILES for [[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid is CCOc1c([C@H](C)NNC(=O)O)cc(Cl)c(F)c1C1CNC(=O)C1.
What is the InChIKey of [[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid?
The InChIKey is MXVWYJPWJDDGLD-JAMMHHFISA-N. The full InChI is InChI=1S/C15H19ClFN3O4/c1-3-24-14-9(7(2)19-20-15(22)23)5-10(16)13(17)12(14)8-4-11(21)18-6-8/h5,7-8,19-20H,3-4,6H2,1-2H3,(H,18,21)(H,22,23)/t7-,8?/m0/s1.
What are the key properties of [[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid?
[[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid has a molecular weight of 359.79 g/mol, XLogP of 2.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid is sourced from PubChem (CID 122511227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).