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

C16H24N2O3 — CID 11150503

IUPACtert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
SMILESCOc1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-10-9-13(11-18)17-12-5-7-14(20-4)8-6-12/h5-8,13,17H,9-11H2,1-4H3
InChIKeyLCXFALYUFCHPOE-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.12
Rot. Bonds3

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

tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate (PubChem CID 11150503) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
PubChem CID11150503
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
SMILESCOc1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-10-9-13(11-18)17-12-5-7-14(20-4)8-6-12/h5-8,13,17H,9-11H2,1-4H3
InChIKeyLCXFALYUFCHPOE-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
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 (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-(2-bromo-5-methoxyanilino)pyrrolidine-1-carboxylate
CID 103820985
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 3-[4-(furan-2-yl)anilino]pyrrolidine-1-carboxylate
CID 168527057
tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate
CID 168543800
tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate
CID 103820851
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
CID 107700672
tert-butyl 4-(4-propan-2-yloxyanilino)piperidine-1-carboxylate
CID 54491063
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate (CID 11150503) is tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate is COc1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate?
The InChIKey is LCXFALYUFCHPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-10-9-13(11-18)17-12-5-7-14(20-4)8-6-12/h5-8,13,17H,9-11H2,1-4H3.
What are the key properties of tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11150503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).