5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid

C19H20FNO6 — CID 171888685

IUPAC5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
SMILESO=C(NCCC(O)C(O)c1ccc(F)c(C(=O)O)c1)OCc1ccccc1
InChIInChI=1S/C19H20FNO6/c20-15-7-6-13(10-14(15)18(24)25)17(23)16(22)8-9-21-19(26)27-11-12-4-2-1-3-5-12/h1-7,10,16-17,22-23H,8-9,11H2,(H,21,26)(H,24,25)
InChIKeyDDCDXVLKRFKDIZ-UHFFFAOYSA-N
MW377.37 g/mol
LogP2.23
Rot. Bonds8

About 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid

5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid (PubChem CID 171888685) has the molecular formula C19H20FNO6 and a molecular weight of 377.37 g/mol. Its IUPAC name is 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
PubChem CID171888685
Molecular FormulaC19H20FNO6
Molecular Weight377.37 g/mol
Exact Mass377.13
IUPAC Name5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
SMILESO=C(NCCC(O)C(O)c1ccc(F)c(C(=O)O)c1)OCc1ccccc1
InChIInChI=1S/C19H20FNO6/c20-15-7-6-13(10-14(15)18(24)25)17(23)16(22)8-9-21-19(26)27-11-12-4-2-1-3-5-12/h1-7,10,16-17,22-23H,8-9,11H2,(H,21,26)(H,24,25)
InChIKeyDDCDXVLKRFKDIZ-UHFFFAOYSA-N
XLogP2.23
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid
CID 171889366
benzyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888327
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
benzyl N-[4-[4-(chloromethyl)-3-fluorophenyl]-3,4-dihydroxybutyl]carbamate
CID 171888275
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
benzyl N-[3-(3-acetyl-4-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856245
benzyl N-[4-(3-chloro-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887966
benzyl N-[4-[3-(difluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888269
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
CID 171888707
benzyl N-[4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887865
benzyl N-[4-(1,3-dioxo-2-benzofuran-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171889172
benzyl N-[4-(3-bromo-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171889497

Frequently Asked Questions

What is the IUPAC name of 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid (CID 171888685) is 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid is O=C(NCCC(O)C(O)c1ccc(F)c(C(=O)O)c1)OCc1ccccc1.
What is the InChIKey of 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid?
The InChIKey is DDCDXVLKRFKDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO6/c20-15-7-6-13(10-14(15)18(24)25)17(23)16(22)8-9-21-19(26)27-11-12-4-2-1-3-5-12/h1-7,10,16-17,22-23H,8-9,11H2,(H,21,26)(H,24,25).
What are the key properties of 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid?
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid has a molecular weight of 377.37 g/mol, XLogP of 2.23, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid is sourced from PubChem (CID 171888685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).