2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid

C19H20FNO6 — CID 171888701

IUPAC2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid
SMILESO=C(NCCC(O)C(O)c1cccc(F)c1C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H20FNO6/c20-14-8-4-7-13(16(14)18(24)25)17(23)15(22)9-10-21-19(26)27-11-12-5-2-1-3-6-12/h1-8,15,17,22-23H,9-11H2,(H,21,26)(H,24,25)
InChIKeyBBCFCLDVNYMEHM-UHFFFAOYSA-N
MW377.37 g/mol
LogP2.23
Rot. Bonds8

About 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid

2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid (PubChem CID 171888701) has the molecular formula C19H20FNO6 and a molecular weight of 377.37 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid
PubChem CID171888701
Molecular FormulaC19H20FNO6
Molecular Weight377.37 g/mol
Exact Mass377.13
IUPAC Name2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid
SMILESO=C(NCCC(O)C(O)c1cccc(F)c1C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H20FNO6/c20-14-8-4-7-13(16(14)18(24)25)17(23)15(22)9-10-21-19(26)27-11-12-5-2-1-3-6-12/h1-8,15,17,22-23H,9-11H2,(H,21,26)(H,24,25)
InChIKeyBBCFCLDVNYMEHM-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

benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888871
benzyl N-[4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888337
benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate
CID 171888246
benzyl N-[4-(3-amino-2-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888220
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
CID 171888707
benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888276
benzyl N-[4-(2-fluoro-6-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888321
benzyl N-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888386
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
benzyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888251
benzyl N-[3,4-dihydroxy-4-(2-methylsulfonylphenyl)butyl]carbamate
CID 171888702
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid?
The IUPAC name of 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid (CID 171888701) is 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid?
The canonical SMILES for 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid is O=C(NCCC(O)C(O)c1cccc(F)c1C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid?
The InChIKey is BBCFCLDVNYMEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO6/c20-14-8-4-7-13(16(14)18(24)25)17(23)15(22)9-10-21-19(26)27-11-12-5-2-1-3-6-12/h1-8,15,17,22-23H,9-11H2,(H,21,26)(H,24,25).
What are the key properties of 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid?
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-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 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid is sourced from PubChem (CID 171888701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).