2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid

C18H21F2NO3 — CID 129469407

IUPAC2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid
SMILESC[C@]1(C(=O)N2CCC(Cc3ccccc3C(=O)O)CC2)CC1(F)F
InChIInChI=1S/C18H21F2NO3/c1-17(11-18(17,19)20)16(24)21-8-6-12(7-9-21)10-13-4-2-3-5-14(13)15(22)23/h2-5,12H,6-11H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyGOUFXHCRQQOOLH-QGZVFWFLSA-N
MW337.37 g/mol
LogP3.21
Rot. Bonds4

About 2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid

2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid (PubChem CID 129469407) has the molecular formula C18H21F2NO3 and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid
PubChem CID129469407
Molecular FormulaC18H21F2NO3
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid
SMILESC[C@]1(C(=O)N2CCC(Cc3ccccc3C(=O)O)CC2)CC1(F)F
InChIInChI=1S/C18H21F2NO3/c1-17(11-18(17,19)20)16(24)21-8-6-12(7-9-21)10-13-4-2-3-5-14(13)15(22)23/h2-5,12H,6-11H2,1H3,(H,22,23)/t17-/m1/s1
InChIKeyGOUFXHCRQQOOLH-QGZVFWFLSA-N
XLogP3.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-(cyclopent-3-en-1-ylmethyl)benzoic acid
CID 67599835
2-[(2,2-dichloro-3,3-dimethylcyclopropyl)methyl]benzoic acid
CID 70483576
2-(thiolan-3-ylmethyl)benzoic acid
CID 105479602
2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid
CID 167791758
(1-aminocyclopropyl)-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]methanone
CID 119769086
2-(piperidin-3-ylmethyl)benzoic acid
CID 84786861
2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid
CID 146135814
[1-(4-benzylpiperidine-1-carbonyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 108971633
2-(thiiran-2-ylmethyl)benzoic acid
CID 142661852
(4-benzylpiperidin-1-yl)-(2,3,5,6-tetrafluoro-4-hydroxyphenyl)methanone;ethane;sulfane
CID 159975613
[1-(4-benzylpiperidine-1-carbonyl)cyclopropyl]-piperidin-1-ylmethanone
CID 108972015
2-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 114678070

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid (CID 129469407) is 2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid is C[C@]1(C(=O)N2CCC(Cc3ccccc3C(=O)O)CC2)CC1(F)F.
What is the InChIKey of 2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid?
The InChIKey is GOUFXHCRQQOOLH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21F2NO3/c1-17(11-18(17,19)20)16(24)21-8-6-12(7-9-21)10-13-4-2-3-5-14(13)15(22)23/h2-5,12H,6-11H2,1H3,(H,22,23)/t17-/m1/s1.
What are the key properties of 2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid?
2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid has a molecular weight of 337.37 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 129469407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).