tert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate

C21H32N2O2 — CID 72524883

IUPACtert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(=Cc1ccccc1)CNCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O2/c1-17(15-18-9-6-5-7-10-18)16-22-13-12-19-11-8-14-23(19)20(24)25-21(2,3)4/h5-7,9-10,15,19,22H,8,11-14,16H2,1-4H3
InChIKeyLIHDRMSUFCOEBA-UHFFFAOYSA-N
MW344.50 g/mol
LogP4.47
Rot. Bonds6

About tert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 72524883) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate
PubChem CID72524883
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Nametert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(=Cc1ccccc1)CNCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O2/c1-17(15-18-9-6-5-7-10-18)16-22-13-12-19-11-8-14-23(19)20(24)25-21(2,3)4/h5-7,9-10,15,19,22H,8,11-14,16H2,1-4H3
InChIKeyLIHDRMSUFCOEBA-UHFFFAOYSA-N
XLogP4.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate
CID 72651225
tert-butyl 2-[[(2-methyl-3-phenylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylate
CID 68682190
tert-butyl 2-[2-[(2-methylphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244310
tert-butyl (2S)-2-(phenylselanylmethyl)pyrrolidine-1-carboxylate
CID 122386269
tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244606
tert-butyl 2-[2-(2-cyclohexylethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244617
tert-butyl (3aS,7aS)-2-[[[(E)-2-methyl-3-phenylprop-2-enyl]amino]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 173498978
tert-butyl 2-[2-[(3-methoxy-3-methylbutyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107244579
tert-butyl 2-[(benzylideneamino)methyl]piperidine-1-carboxylate
CID 146680133
tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate
CID 164875537
tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638013
3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 10824137

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate (CID 72524883) is tert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate is CC(=Cc1ccccc1)CNCCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is LIHDRMSUFCOEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-17(15-18-9-6-5-7-10-18)16-22-13-12-19-11-8-14-23(19)20(24)25-21(2,3)4/h5-7,9-10,15,19,22H,8,11-14,16H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 344.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 72524883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).