[3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate

C15H22N2O2 — CID 174680963

IUPAC[3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2ccc(N)cc2)C1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)14(18)19-17-9-8-12(10-17)11-4-6-13(16)7-5-11/h4-7,12H,8-10,16H2,1-3H3
InChIKeyQWZQKFBSGKXNMZ-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.56
Rot. Bonds2

About [3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate

[3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174680963) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is [3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174680963
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name[3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2ccc(N)cc2)C1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)14(18)19-17-9-8-12(10-17)11-4-6-13(16)7-5-11/h4-7,12H,8-10,16H2,1-3H3
InChIKeyQWZQKFBSGKXNMZ-UHFFFAOYSA-N
XLogP2.56
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(1-tert-butylpyrrolidin-3-yl)aniline
CID 67250052
[4-[6-(methylamino)-3-pyridinyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 175024040
[4-(4-aminobenzoyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174573497
[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174712806
[(3R)-3-fluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174512176
tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
CID 97305072
[(3R)-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174824904
[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174754591
[4-(6-aminopyrazin-2-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174721981
[4-(4-chloro-2-pyridinyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174622965
[3-(4-fluorophenyl)-4-oxopiperidin-1-yl] 2,2-dimethylpropanoate
CID 174527492
tert-butyl 4-(4-aminophenyl)-2-oxopyrrolidine-1-carboxylate
CID 171624590

Frequently Asked Questions

What is the IUPAC name of [3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate (CID 174680963) is [3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(c2ccc(N)cc2)C1.
What is the InChIKey of [3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is QWZQKFBSGKXNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)14(18)19-17-9-8-12(10-17)11-4-6-13(16)7-5-11/h4-7,12H,8-10,16H2,1-3H3.
What are the key properties of [3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate?
[3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 262.35 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminophenyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174680963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).