tert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate

C21H31FN2O2 — CID 72651225

IUPACtert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(=Cc1ccc(F)cc1)CNCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31FN2O2/c1-16(14-17-7-9-18(22)10-8-17)15-23-12-11-19-6-5-13-24(19)20(25)26-21(2,3)4/h7-10,14,19,23H,5-6,11-13,15H2,1-4H3
InChIKeyHFHPENCSIZJYDV-UHFFFAOYSA-N
MW362.49 g/mol
LogP4.61
Rot. Bonds6

About tert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 72651225) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate
PubChem CID72651225
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Nametert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate
SMILESCC(=Cc1ccc(F)cc1)CNCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31FN2O2/c1-16(14-17-7-9-18(22)10-8-17)15-23-12-11-19-6-5-13-24(19)20(25)26-21(2,3)4/h7-10,14,19,23H,5-6,11-13,15H2,1-4H3
InChIKeyHFHPENCSIZJYDV-UHFFFAOYSA-N
XLogP4.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.61
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-[(2-methyl-3-phenylprop-2-enyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 72524883
tert-butyl 2-[[(2-methyl-3-phenylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylate
CID 68682190
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
tert-butyl 2-[2-(2-cyclohexylethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244617
tert-butyl 2-[2-(5-fluoro-2-propan-2-ylanilino)ethyl]pyrrolidine-1-carboxylate
CID 176701380
tert-butyl 2-[2-[(2-methylphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244310
tert-butyl 2-[2-[(3-methoxy-3-methylbutyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107244579
tert-butyl 2-[2-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 86629006
tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244606
tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate
CID 160674172
tert-butyl 2-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate (CID 72651225) is tert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate is CC(=Cc1ccc(F)cc1)CNCCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is HFHPENCSIZJYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-16(14-17-7-9-18(22)10-8-17)15-23-12-11-19-6-5-13-24(19)20(25)26-21(2,3)4/h7-10,14,19,23H,5-6,11-13,15H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 362.49 g/mol, XLogP of 4.61, 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-[[3-(4-fluorophenyl)-2-methylprop-2-enyl]amino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 72651225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).