tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate

C17H26N2O2 — CID 78960869

IUPACtert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
SMILESCc1ccc(CNC2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H26N2O2/c1-13-5-7-14(8-6-13)11-18-15-9-10-19(12-15)16(20)21-17(2,3)4/h5-8,15,18H,9-12H2,1-4H3
InChIKeyDYEBLOGWSMIDQQ-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate (PubChem CID 78960869) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
PubChem CID78960869
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
SMILESCc1ccc(CNC2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C17H26N2O2/c1-13-5-7-14(8-6-13)11-18-15-9-10-19(12-15)16(20)21-17(2,3)4/h5-8,15,18H,9-12H2,1-4H3
InChIKeyDYEBLOGWSMIDQQ-UHFFFAOYSA-N
XLogP3.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(4-cyclopropylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 103524796
tert-butyl 3-[(5-methyl-2-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 103768701
tert-butyl 4-[(4-methylphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108899188
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
tert-butyl 3-[(3-sulfamoylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 113268866
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 71629276
tert-butyl 3-[(4-formamidophenyl)methylamino]piperidine-1-carboxylate
CID 168653640
tert-butyl 3-[(3-fluoro-5-hydroxyphenyl)methylamino]pyrrolidine-1-carboxylate
CID 104879100
tert-butyl 3-[(4-azidophenyl)methylamino]piperidine-1-carboxylate
CID 169325405
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate (CID 78960869) is tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate is Cc1ccc(CNC2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate?
The InChIKey is DYEBLOGWSMIDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-5-7-14(8-6-13)11-18-15-9-10-19(12-15)16(20)21-17(2,3)4/h5-8,15,18H,9-12H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 78960869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).