tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

C17H26N2O3 — CID 82279506

IUPACtert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CC2CCCN2C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-9-5-6-13(19)10-12-7-8-15(21-4)14(18)11-12/h7-8,11,13H,5-6,9-10,18H2,1-4H3
InChIKeyKFYUFGQABSJAAM-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.22
Rot. Bonds3

About tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 82279506) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID82279506
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CC2CCCN2C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-9-5-6-13(19)10-12-7-8-15(21-4)14(18)11-12/h7-8,11,13H,5-6,9-10,18H2,1-4H3
InChIKeyKFYUFGQABSJAAM-UHFFFAOYSA-N
XLogP3.22
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.22
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

tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl 2-[(3-fluoro-5-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 155598499
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111085925
tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539
tert-butyl (2S)-2-[(4-amino-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 59204984
tert-butyl (2S)-2-[(5-amino-6-methoxy-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 66883332
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
cyclobutyl-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 110411484

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (CID 82279506) is tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is COc1ccc(CC2CCCN2C(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is KFYUFGQABSJAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-9-5-6-13(19)10-12-7-8-15(21-4)14(18)11-12/h7-8,11,13H,5-6,9-10,18H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 82279506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).