[(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid

C12H10FN3O4 — CID 170167011

IUPAC[(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid
SMILESN#C[C@H](CC1Oc2ccc(F)cc2NC1=O)NC(=O)O
InChIInChI=1S/C12H10FN3O4/c13-6-1-2-9-8(3-6)16-11(17)10(20-9)4-7(5-14)15-12(18)19/h1-3,7,10,15H,4H2,(H,16,17)(H,18,19)/t7-,10?/m0/s1
InChIKeyCUYURZZUKLYUKO-BYDSUWOYSA-N
MW279.23 g/mol
LogP1.08
Rot. Bonds3

About [(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid

[(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid (PubChem CID 170167011) has the molecular formula C12H10FN3O4 and a molecular weight of 279.23 g/mol. Its IUPAC name is [(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid
PubChem CID170167011
Molecular FormulaC12H10FN3O4
Molecular Weight279.23 g/mol
Exact Mass279.07
IUPAC Name[(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid
SMILESN#C[C@H](CC1Oc2ccc(F)cc2NC1=O)NC(=O)O
InChIInChI=1S/C12H10FN3O4/c13-6-1-2-9-8(3-6)16-11(17)10(20-9)4-7(5-14)15-12(18)19/h1-3,7,10,15H,4H2,(H,16,17)(H,18,19)/t7-,10?/m0/s1
InChIKeyCUYURZZUKLYUKO-BYDSUWOYSA-N
XLogP1.08
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid?
The IUPAC name of [(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid (CID 170167011) is [(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid?
The canonical SMILES for [(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid is N#C[C@H](CC1Oc2ccc(F)cc2NC1=O)NC(=O)O.
What is the InChIKey of [(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid?
The InChIKey is CUYURZZUKLYUKO-BYDSUWOYSA-N. The full InChI is InChI=1S/C12H10FN3O4/c13-6-1-2-9-8(3-6)16-11(17)10(20-9)4-7(5-14)15-12(18)19/h1-3,7,10,15H,4H2,(H,16,17)(H,18,19)/t7-,10?/m0/s1.
What are the key properties of [(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid?
[(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid has a molecular weight of 279.23 g/mol, XLogP of 1.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyano-2-(6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl)ethyl]carbamic acid is sourced from PubChem (CID 170167011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).