2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid

C20H30N2O3 — CID 168515399

IUPAC2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Oc2cccc(N3CCCC3)c2)CCN1C(=O)O
InChIInChI=1S/C20H30N2O3/c1-20(2,3)18-14-17(9-12-22(18)19(23)24)25-16-8-6-7-15(13-16)21-10-4-5-11-21/h6-8,13,17-18H,4-5,9-12,14H2,1-3H3,(H,23,24)
InChIKeyGBCLDPBOHJNIDM-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.22
Rot. Bonds3

About 2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid

2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid (PubChem CID 168515399) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid
PubChem CID168515399
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Oc2cccc(N3CCCC3)c2)CCN1C(=O)O
InChIInChI=1S/C20H30N2O3/c1-20(2,3)18-14-17(9-12-22(18)19(23)24)25-16-8-6-7-15(13-16)21-10-4-5-11-21/h6-8,13,17-18H,4-5,9-12,14H2,1-3H3,(H,23,24)
InChIKeyGBCLDPBOHJNIDM-UHFFFAOYSA-N
XLogP4.22
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-4-(3,4-dichlorophenoxy)piperidine-1-carboxylic acid
CID 69159589
4-(3-aminophenoxy)-2-tert-butylpiperidine-1-carboxylate
CID 53439119
2-tert-butyl-4-[3-(3-pyrrolidin-1-ylphenyl)sulfonylquinolin-8-yl]piperidine-1-carboxylic acid
CID 66853547
2-tert-butyl-4-[6-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 118249771
2-tert-butyl-4-[3-cyano-1-(4-nitrophenyl)-6-oxopyridazin-4-yl]oxypiperidine-1-carboxylic acid
CID 71111401
4-[6-bromo-2-(3-iodoanilino)quinazolin-7-yl]oxy-2-tert-butylpiperidine-1-carboxylic acid
CID 68594973
4-[3-(3-bromo-2-methylphenyl)propoxy]-2-tert-butylpiperidine-1-carboxylic acid
CID 176887074
4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407
2-tert-butyl-4-(3,4-difluorophenyl)-1,4-diazepane-1-carboxylic acid
CID 155229608
(2R)-1-(3-cyclopentyloxybenzoyl)piperidine-2-carboxylic acid
CID 99639499
4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid
CID 172849087
2-tert-butyl-4-[6-[3-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 56959797

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid (CID 168515399) is 2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid is CC(C)(C)C1CC(Oc2cccc(N3CCCC3)c2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid?
The InChIKey is GBCLDPBOHJNIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-20(2,3)18-14-17(9-12-22(18)19(23)24)25-16-8-6-7-15(13-16)21-10-4-5-11-21/h6-8,13,17-18H,4-5,9-12,14H2,1-3H3,(H,23,24).
What are the key properties of 2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid?
2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(3-pyrrolidin-1-ylphenoxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 168515399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).