2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid

C15H20FNO6 — CID 170832396

IUPAC2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C15H20FNO6/c1-15(2,3)23-14(22)17-7-11(18)12(19)10-6-8(16)4-5-9(10)13(20)21/h4-6,11-12,18-19H,7H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyCJISBERUZUXNFE-UHFFFAOYSA-N
MW329.32 g/mol
LogP1.44
Rot. Bonds5

About 2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid

2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid (PubChem CID 170832396) has the molecular formula C15H20FNO6 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid
PubChem CID170832396
Molecular FormulaC15H20FNO6
Molecular Weight329.32 g/mol
Exact Mass329.13
IUPAC Name2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C15H20FNO6/c1-15(2,3)23-14(22)17-7-11(18)12(19)10-6-8(16)4-5-9(10)13(20)21/h4-6,11-12,18-19H,7H2,1-3H3,(H,17,22)(H,20,21)
InChIKeyCJISBERUZUXNFE-UHFFFAOYSA-N
XLogP1.44
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170832394
tert-butyl N-[3-(2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831686
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
tert-butyl N-[2,3-dihydroxy-3-(2,4,6-trifluorophenyl)propyl]carbamate
CID 170831934
tert-butyl N-[3-(4-amino-2,5-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832195
3-bromo-4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833250
2-[3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorophenyl]acetic acid
CID 170832654
tert-butyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831727
2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833249
2-(3-chloro-1,2-dihydroxypropyl)-4-fluorobenzoic acid
CID 171862314
tert-butyl N-[3-(2,5-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831671
tert-butyl N-[3-(2-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170831836

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid (CID 170832396) is 2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid is CC(C)(C)OC(=O)NCC(O)C(O)c1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid?
The InChIKey is CJISBERUZUXNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO6/c1-15(2,3)23-14(22)17-7-11(18)12(19)10-6-8(16)4-5-9(10)13(20)21/h4-6,11-12,18-19H,7H2,1-3H3,(H,17,22)(H,20,21).
What are the key properties of 2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid?
2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid has a molecular weight of 329.32 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-fluorobenzoic acid is sourced from PubChem (CID 170832396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).