tert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate

C19H26BrNO3 — CID 69196938

IUPACtert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate
SMILESCCC(=O)C1(Cc2ccc(Br)cc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrNO3/c1-5-16(22)19(13-14-7-9-15(20)10-8-14)11-6-12-21(19)17(23)24-18(2,3)4/h7-10H,5-6,11-13H2,1-4H3
InChIKeyFQQRPMRSCBFEIP-UHFFFAOYSA-N
MW396.33 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate

tert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate (PubChem CID 69196938) has the molecular formula C19H26BrNO3 and a molecular weight of 396.33 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate
PubChem CID69196938
Molecular FormulaC19H26BrNO3
Molecular Weight396.33 g/mol
Exact Mass395.11
IUPAC Nametert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate
SMILESCCC(=O)C1(Cc2ccc(Br)cc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrNO3/c1-5-16(22)19(13-14-7-9-15(20)10-8-14)11-6-12-21(19)17(23)24-18(2,3)4/h7-10H,5-6,11-13H2,1-4H3
InChIKeyFQQRPMRSCBFEIP-UHFFFAOYSA-N
XLogP4.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate (CID 69196938) is tert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate is CCC(=O)C1(Cc2ccc(Br)cc2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate?
The InChIKey is FQQRPMRSCBFEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO3/c1-5-16(22)19(13-14-7-9-15(20)10-8-14)11-6-12-21(19)17(23)24-18(2,3)4/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate?
tert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate has a molecular weight of 396.33 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromophenyl)methyl]-2-propanoylpyrrolidine-1-carboxylate is sourced from PubChem (CID 69196938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).