4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid

C13H14FNO4 — CID 71426268

IUPAC4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
SMILESO=C(O)CC=C(F)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H14FNO4/c14-11(6-7-12(16)17)8-15-13(18)19-9-10-4-2-1-3-5-10/h1-6H,7-9H2,(H,15,18)(H,16,17)
InChIKeyVFUNYVXRKSTTRD-UHFFFAOYSA-N
MW267.26 g/mol
LogP2.24
Rot. Bonds6

About 4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid

4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid (PubChem CID 71426268) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid.

Molecular Properties

Compound Name4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
PubChem CID71426268
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
SMILESO=C(O)CC=C(F)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H14FNO4/c14-11(6-7-12(16)17)8-15-13(18)19-9-10-4-2-1-3-5-10/h1-6H,7-9H2,(H,15,18)(H,16,17)
InChIKeyVFUNYVXRKSTTRD-UHFFFAOYSA-N
XLogP2.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-(2,3-dioxopropyl)carbamate
CID 105477006
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
2-[carboxymethyl-[2-(phenylmethoxycarbonylamino)acetyl]amino]acetic acid
CID 70865153
benzyl N-(2-nitroso-2-oxoethyl)carbamate
CID 118370202
benzyl N-(2-oxo-3-sulfanylpropyl)carbamate
CID 24832042
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
2-[2-(phenylmethoxycarbonylamino)ethylamino]acetic acid
CID 10354829
2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid
CID 139920935
benzyl N-(2-oxohex-4-ynyl)carbamate
CID 165468475

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
The IUPAC name of 4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid (CID 71426268) is 4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid.
What is the SMILES notation for 4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
The canonical SMILES for 4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid is O=C(O)CC=C(F)CNC(=O)OCc1ccccc1.
What is the InChIKey of 4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
The InChIKey is VFUNYVXRKSTTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO4/c14-11(6-7-12(16)17)8-15-13(18)19-9-10-4-2-1-3-5-10/h1-6H,7-9H2,(H,15,18)(H,16,17).
What are the key properties of 4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid?
4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid has a molecular weight of 267.26 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(phenylmethoxycarbonylamino)pent-3-enoic acid is sourced from PubChem (CID 71426268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).