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

C19H20FNO6 — CID 171888707

IUPAC2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
SMILESO=C(NCCC(O)C(O)c1ccc(F)cc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H20FNO6/c20-13-6-7-14(15(10-13)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)
InChIKeyFJHCDDDRAXVWQM-UHFFFAOYSA-N
MW377.37 g/mol
LogP2.23
Rot. Bonds8

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

2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid (PubChem CID 171888707) 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]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
PubChem CID171888707
Molecular FormulaC19H20FNO6
Molecular Weight377.37 g/mol
Exact Mass377.13
IUPAC Name2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid
SMILESO=C(NCCC(O)C(O)c1ccc(F)cc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H20FNO6/c20-13-6-7-14(15(10-13)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)
InChIKeyFJHCDDDRAXVWQM-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-(2-cyano-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888464
benzyl N-[4-[2-(difluoromethoxy)-4-fluorophenyl]-3,4-dihydroxybutyl]carbamate
CID 171889008
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid
CID 171889342
benzyl N-[3,4-dihydroxy-4-(2,3,5-trifluorophenyl)butyl]carbamate
CID 171888246
5-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-fluorobenzoic acid
CID 171888685
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-6-fluorobenzoic acid
CID 171888701
benzyl N-[4-(3,4-difluoro-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888276
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
5-bromo-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]benzoic acid
CID 171857060
4-amino-3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]benzoic acid
CID 171888884
benzyl N-[4-(2-amino-5-bromophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889522
4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid
CID 171889366

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid (CID 171888707) is 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid is O=C(NCCC(O)C(O)c1ccc(F)cc1C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid?
The InChIKey is FJHCDDDRAXVWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO6/c20-13-6-7-14(15(10-13)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 2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-fluorobenzoic acid?
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-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]-5-fluorobenzoic acid is sourced from PubChem (CID 171888707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).