3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid

C19H27FN2O5 — CID 170458985

IUPAC3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(CCOc2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C19H27FN2O5/c1-19(2,3)27-18(25)21-14-5-4-8-22(12-14)9-10-26-16-7-6-13(17(23)24)11-15(16)20/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,21,25)(H,23,24)/t14-/m1/s1
InChIKeyBCDAITZKDZGNOL-CQSZACIVSA-N
MW382.43 g/mol
LogP2.89
Rot. Bonds6

About 3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid

3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 170458985) has the molecular formula C19H27FN2O5 and a molecular weight of 382.43 g/mol. Its IUPAC name is 3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
PubChem CID170458985
Molecular FormulaC19H27FN2O5
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(CCOc2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C19H27FN2O5/c1-19(2,3)27-18(25)21-14-5-4-8-22(12-14)9-10-26-16-7-6-13(17(23)24)11-15(16)20/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,21,25)(H,23,24)/t14-/m1/s1
InChIKeyBCDAITZKDZGNOL-CQSZACIVSA-N
XLogP2.89
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid with MolForge

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Related Compounds

2-methyl-5-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid
CID 166176301
3-fluoro-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoic acid
CID 134548411
tert-butyl N-[(3R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate
CID 176898296
8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]octanoic acid
CID 175359647
tert-butyl N-[1-[2-[2-(2-fluoro-4-nitrophenoxy)ethoxy]ethyl]piperidin-4-yl]carbamate
CID 171637403
tert-butyl N-[(3R)-1-[(4-bromo-5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 173262621
tert-butyl N-[(3R)-1-[(2-bromo-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 172913899
tert-butyl N-[(3S)-1-[(2-bromo-5-fluoro-4-methylphenyl)methyl]piperidin-3-yl]carbamate
CID 172913898
3-fluoro-4-(2-morpholin-4-ylethoxy)benzoic acid
CID 107689816
tert-butyl N-[1-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperidin-3-yl]carbamate
CID 91641735
3-methoxy-4-[2-[3-(trifluoromethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 166175507
tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate
CID 99834176

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid (CID 170458985) is 3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid is CC(C)(C)OC(=O)N[C@@H]1CCCN(CCOc2ccc(C(=O)O)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid?
The InChIKey is BCDAITZKDZGNOL-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27FN2O5/c1-19(2,3)27-18(25)21-14-5-4-8-22(12-14)9-10-26-16-7-6-13(17(23)24)11-15(16)20/h6-7,11,14H,4-5,8-10,12H2,1-3H3,(H,21,25)(H,23,24)/t14-/m1/s1.
What are the key properties of 3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid?
3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 382.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 170458985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).