tert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

C24H24ClNO2 — CID 22335628

IUPACtert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ccccc2)c(-c2ccc(Cl)cc2)c2n1CCC2
InChIInChI=1S/C24H24ClNO2/c1-24(2,3)28-23(27)22-21(16-8-5-4-6-9-16)20(19-10-7-15-26(19)22)17-11-13-18(25)14-12-17/h4-6,8-9,11-14H,7,10,15H2,1-3H3
InChIKeyKIFUHOUSLBRPQP-UHFFFAOYSA-N
MW393.91 g/mol
LogP6.38
Rot. Bonds3

About tert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

tert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (PubChem CID 22335628) has the molecular formula C24H24ClNO2 and a molecular weight of 393.91 g/mol. Its IUPAC name is tert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
PubChem CID22335628
Molecular FormulaC24H24ClNO2
Molecular Weight393.91 g/mol
Exact Mass393.15
IUPAC Nametert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(-c2ccccc2)c(-c2ccc(Cl)cc2)c2n1CCC2
InChIInChI=1S/C24H24ClNO2/c1-24(2,3)28-23(27)22-21(16-8-5-4-6-9-16)20(19-10-7-15-26(19)22)17-11-13-18(25)14-12-17/h4-6,8-9,11-14H,7,10,15H2,1-3H3
InChIKeyKIFUHOUSLBRPQP-UHFFFAOYSA-N
XLogP6.38
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.91
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-chlorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]-N-hydroxy-2-oxoacetamide
CID 10339773
methyl 2-(4-fluorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
CID 22335623
2-(1,2-diphenyl-6,7-dihydro-5H-pyrrolizin-3-yl)propanoic acid
CID 14855731
(E)-3-[1-phenyl-2-(4-phenylsulfanylphenyl)-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
CID 10812881
methyl 7-bromo-2-(4-chlorophenyl)-6,6-dimethyl-1-phenyl-5,7-dihydropyrrolizine-3-carboxylate
CID 15429263
(E)-3-[2-(4-benzylphenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
CID 10835875
3-(4-chlorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117248071
(E)-3-[2-[4-(benzenesulfinyl)phenyl]-1-phenyl-6,7-dihydro-5H-pyrrolizin-3-yl]prop-2-enoic acid
CID 10434070
tert-butyl 2,5-dimethyl-4-phenylfuran-3-carboxylate
CID 13130673
tert-butyl 3-(4-chlorophenyl)-1-[(2-methylphenyl)methyl]-5,7,8,9-tetrahydro-4H-pyrazolo[4,5-d]azocine-6-carboxylate
CID 67269385
tert-butyl 1-benzyl-3-(4-fluorophenyl)-4-methylpyrrole-2-carboxylate
CID 10499081
tert-butyl 3-(4-chlorophenyl)imidazo[1,5-a]pyridine-1-carboxylate
CID 139192063

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The IUPAC name of tert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (CID 22335628) is tert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The canonical SMILES for tert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is CC(C)(C)OC(=O)c1c(-c2ccccc2)c(-c2ccc(Cl)cc2)c2n1CCC2.
What is the InChIKey of tert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The InChIKey is KIFUHOUSLBRPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO2/c1-24(2,3)28-23(27)22-21(16-8-5-4-6-9-16)20(19-10-7-15-26(19)22)17-11-13-18(25)14-12-17/h4-6,8-9,11-14H,7,10,15H2,1-3H3.
What are the key properties of tert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
tert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate has a molecular weight of 393.91 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-chlorophenyl)-2-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 22335628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).