tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate

C16H24N2O3 — CID 69191573

IUPACtert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate
SMILESCOc1ccc(NC2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-11-5-6-14(18)17-12-7-9-13(20-4)10-8-12/h7-10,14,17H,5-6,11H2,1-4H3
InChIKeyXJOAUCAEJSUEKT-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.46
Rot. Bonds3

About tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate

tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate (PubChem CID 69191573) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate
PubChem CID69191573
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate
SMILESCOc1ccc(NC2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-11-5-6-14(18)17-12-7-9-13(20-4)10-8-12/h7-10,14,17H,5-6,11H2,1-4H3
InChIKeyXJOAUCAEJSUEKT-UHFFFAOYSA-N
XLogP3.46
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl 2-(3,4-dichloroanilino)pyrrolidine-1-carboxylate
CID 69179669
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 3-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24513638
tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724026
tert-butyl (2S)-2-(methylamino)pyrrolidine-1-carboxylate
CID 68972263
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931
tert-butyl (3R)-3-[(2S)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 92508284
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2R,4R)-4-hydroxy-2-[2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 156595432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate (CID 69191573) is tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate is COc1ccc(NC2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate?
The InChIKey is XJOAUCAEJSUEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-11-5-6-14(18)17-12-7-9-13(20-4)10-8-12/h7-10,14,17H,5-6,11H2,1-4H3.
What are the key properties of tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69191573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).