4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid

C12H12F3NO4 — CID 11449176

IUPAC4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)9(6-10(17)18)16-11(19)20-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,19)(H,17,18)
InChIKeyOMSAXGBLDRPUIP-UHFFFAOYSA-N
MW291.22 g/mol
LogP2.32
Rot. Bonds5

About 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid

4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 11449176) has the molecular formula C12H12F3NO4 and a molecular weight of 291.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID11449176
Molecular FormulaC12H12F3NO4
Molecular Weight291.22 g/mol
Exact Mass291.07
IUPAC Name4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)9(6-10(17)18)16-11(19)20-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,19)(H,17,18)
InChIKeyOMSAXGBLDRPUIP-UHFFFAOYSA-N
XLogP2.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 2723942
CID 2723942
CID 736104
CID 736104
CID 697922
CID 697922
CID 1581888
CID 1581888
CID 21184
CID 21184
CID 74758
CID 74758
CID 246565
CID 246565
CID 97743
CID 97743
CID 70866
CID 70866
CID 74840
CID 74840
CID 70832
CID 70832
CID 75314
CID 75314

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid (CID 11449176) is 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid is O=C(O)CC(NC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is OMSAXGBLDRPUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c13-12(14,15)9(6-10(17)18)16-11(19)20-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,19)(H,17,18).
What are the key properties of 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid?
4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 291.22 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 11449176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).