tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate

C15H22N2O2 — CID 57365069

IUPACtert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)C1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-9-8-12(10-17)11-4-6-13(16)7-5-11/h4-7,12H,8-10,16H2,1-3H3
InChIKeyQUBNPUPUCMVUFI-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.99
Rot. Bonds1

About tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate (PubChem CID 57365069) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate
PubChem CID57365069
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Nametert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)C1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-9-8-12(10-17)11-4-6-13(16)7-5-11/h4-7,12H,8-10,16H2,1-3H3
InChIKeyQUBNPUPUCMVUFI-UHFFFAOYSA-N
XLogP2.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(4-aminophenyl)methyl]carbamate
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4,4,4-trifluorobutan-2-yl N-(4-pyrrolidin-3-ylphenyl)carbamate
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1-Oxa-3,8-diazaspiro(4.5)decan-2-one, 8-(p-aminophenethyl)-
CID 212024
2,4-Oxazolidinedione, 3-(p-aminophenethyl)-5-methyl-
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tert-Butyl 4-amino-3-iodobenzylcarbamate
CID 10383091
tert-butyl N-[1-(4-aminophenyl)ethyl]carbamate
CID 22569414
tert-butyl N-(2-(3-aminophenyl)ethyl)carbamate
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Tert-butyl 4-aminophenethylcarbamate
CID 382207
N-[[2-oxo-3-(4-propan-2-ylphenyl)-1,3-oxazolidin-5-yl]methyl]acetamide
CID 14011280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate (CID 57365069) is tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(N)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate?
The InChIKey is QUBNPUPUCMVUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)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 tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-aminophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57365069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).