3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid

C18H18FNO6 — CID 171856190

IUPAC3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
SMILESO=C(NCC(O)C(O)c1cccc(C(=O)O)c1F)OCc1ccccc1
InChIInChI=1S/C18H18FNO6/c19-15-12(7-4-8-13(15)17(23)24)16(22)14(21)9-20-18(25)26-10-11-5-2-1-3-6-11/h1-8,14,16,21-22H,9-10H2,(H,20,25)(H,23,24)
InChIKeyUBTUEILDJRFQGG-UHFFFAOYSA-N
MW363.34 g/mol
LogP1.84
Rot. Bonds7

About 3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid

3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid (PubChem CID 171856190) has the molecular formula C18H18FNO6 and a molecular weight of 363.34 g/mol. Its IUPAC name is 3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
PubChem CID171856190
Molecular FormulaC18H18FNO6
Molecular Weight363.34 g/mol
Exact Mass363.11
IUPAC Name3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid
SMILESO=C(NCC(O)C(O)c1cccc(C(=O)O)c1F)OCc1ccccc1
InChIInChI=1S/C18H18FNO6/c19-15-12(7-4-8-13(15)17(23)24)16(22)14(21)9-20-18(25)26-10-11-5-2-1-3-6-11/h1-8,14,16,21-22H,9-10H2,(H,20,25)(H,23,24)
InChIKeyUBTUEILDJRFQGG-UHFFFAOYSA-N
XLogP1.84
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-3-fluoropyridine-4-carboxylic acid
CID 171856350
benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855742
3-(3-acetamido-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170830326
benzyl N-[3-(3-fluoro-2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855844
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid
CID 171856457
benzyl N-[3-(2-carbamimidoylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855903
benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857226
benzyl N-[3-(2-fluoro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857228
3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid
CID 171858209
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539

Frequently Asked Questions

What is the IUPAC name of 3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid (CID 171856190) is 3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid is O=C(NCC(O)C(O)c1cccc(C(=O)O)c1F)OCc1ccccc1.
What is the InChIKey of 3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid?
The InChIKey is UBTUEILDJRFQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO6/c19-15-12(7-4-8-13(15)17(23)24)16(22)14(21)9-20-18(25)26-10-11-5-2-1-3-6-11/h1-8,14,16,21-22H,9-10H2,(H,20,25)(H,23,24).
What are the key properties of 3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid?
3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid has a molecular weight of 363.34 g/mol, XLogP of 1.84, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorobenzoic acid is sourced from PubChem (CID 171856190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).