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

C16H21Cl2NO3 — CID 69159589

IUPAC2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Oc2ccc(Cl)c(Cl)c2)CCN1C(=O)O
InChIInChI=1S/C16H21Cl2NO3/c1-16(2,3)14-9-11(6-7-19(14)15(20)21)22-10-4-5-12(17)13(18)8-10/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyLUKDSJZPHLLWCZ-UHFFFAOYSA-N
MW346.25 g/mol
LogP4.93
Rot. Bonds2

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

2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid (PubChem CID 69159589) has the molecular formula C16H21Cl2NO3 and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid
PubChem CID69159589
Molecular FormulaC16H21Cl2NO3
Molecular Weight346.25 g/mol
Exact Mass345.09
IUPAC Name2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Oc2ccc(Cl)c(Cl)c2)CCN1C(=O)O
InChIInChI=1S/C16H21Cl2NO3/c1-16(2,3)14-9-11(6-7-19(14)15(20)21)22-10-4-5-12(17)13(18)8-10/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyLUKDSJZPHLLWCZ-UHFFFAOYSA-N
XLogP4.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid
CID 168515399
CID 87700941
CID 87700941
4-(3-aminophenoxy)-2-tert-butylpiperidine-1-carboxylate
CID 53439119
4-(4-chloro-3-hydroxyphenoxy)piperidine-1-carboxylic acid
CID 135387758
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
2-chloro-4-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 55153382
2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 69347571
2-tert-butyl-4-(4-chloroanilino)piperidine-1-carboxylic acid
CID 67369153
2-tert-butyl-4-[4-[3-chloro-4-(dimethylcarbamoyl)phenoxy]-1,1-difluorobutyl]piperidine-1-carboxylic acid
CID 155024346
(2S,4S)-2-tert-butyl-4-[5-methyl-6-[4-[(2-oxo-1,3,2-dioxathian-5-yl)methyl]phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87561062
[(2S)-1-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
CID 136580930
4-(2-aminopyrimidin-5-yl)-2-tert-butylpiperidine-1-carboxylic acid
CID 172792193

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid (CID 69159589) is 2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid is CC(C)(C)C1CC(Oc2ccc(Cl)c(Cl)c2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid?
The InChIKey is LUKDSJZPHLLWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2NO3/c1-16(2,3)14-9-11(6-7-19(14)15(20)21)22-10-4-5-12(17)13(18)8-10/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,20,21).
What are the key properties of 2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid?
2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid has a molecular weight of 346.25 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 69159589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).