(3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid

C16H21F2NO2 — CID 21018577

IUPAC(3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)N1CC[C@H](C(=O)O)[C@@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C16H21F2NO2/c1-16(2,3)19-7-6-12(15(20)21)13(9-19)11-5-4-10(17)8-14(11)18/h4-5,8,12-13H,6-7,9H2,1-3H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyPPMHTSCCCOAQDO-QWHCGFSZSA-N
MW297.34 g/mol
LogP3.25
Rot. Bonds2

About (3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid

(3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid (PubChem CID 21018577) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is (3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid
PubChem CID21018577
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name(3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)N1CC[C@H](C(=O)O)[C@@H](c2ccc(F)cc2F)C1
InChIInChI=1S/C16H21F2NO2/c1-16(2,3)19-7-6-12(15(20)21)13(9-19)11-5-4-10(17)8-14(11)18/h4-5,8,12-13H,6-7,9H2,1-3H3,(H,20,21)/t12-,13+/m0/s1
InChIKeyPPMHTSCCCOAQDO-QWHCGFSZSA-N
XLogP3.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Meperidine acid
CID 101106
2-Methyl-2-(4-(2-methyl-3-(piperidin-1-yl)propyl)phenyl)propanoic acid
CID 137949073
2-[(4-tert-Butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid
CID 139597728
2-[(2S,3R)-4,4-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963621
2-[(2S,3R)-1-(2,8-dimethylnonan-5-yl)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963625
2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 46225339
2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 46225360
3-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)piperidin-1-yl)cyclohexanecarboxylic acid
CID 53318866
methyl 3-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)piperidin-1-yl)cyclohexanecarboxylate
CID 53324156
Ethyl 1-(cyclopropylmethyl)-4-(3-fluorobenzyl)-4-piperidinecarboxylate
CID 16187338
2-[(2S,3R)-4,4-difluoro-1-(1,1,1-trifluoro-7,7-dimethyloctan-4-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid;hydrochloride
CID 52947827
methyl (3S,4S)-1-methyl-3-phenylpiperidine-4-carboxylate
CID 90679943

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid (CID 21018577) is (3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid is CC(C)(C)N1CC[C@H](C(=O)O)[C@@H](c2ccc(F)cc2F)C1.
What is the InChIKey of (3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid?
The InChIKey is PPMHTSCCCOAQDO-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-16(2,3)19-7-6-12(15(20)21)13(9-19)11-5-4-10(17)8-14(11)18/h4-5,8,12-13H,6-7,9H2,1-3H3,(H,20,21)/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid?
(3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 21018577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).