tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate

C19H23Cl2F2NO3 — CID 66687462

IUPACtert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(CC=C(F)F)C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H23Cl2F2NO3/c1-18(2,3)27-17(26)24-10-4-8-19(24,9-7-15(22)23)16(25)12-5-6-13(20)14(21)11-12/h5-7,11,16,25H,4,8-10H2,1-3H3
InChIKeyBRJWQBVKYOMIKY-UHFFFAOYSA-N
MW422.30 g/mol
LogP5.97
Rot. Bonds4

About tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate

tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate (PubChem CID 66687462) has the molecular formula C19H23Cl2F2NO3 and a molecular weight of 422.30 g/mol. Its IUPAC name is tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate
PubChem CID66687462
Molecular FormulaC19H23Cl2F2NO3
Molecular Weight422.30 g/mol
Exact Mass421.10
IUPAC Nametert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(CC=C(F)F)C(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H23Cl2F2NO3/c1-18(2,3)27-17(26)24-10-4-8-19(24,9-7-15(22)23)16(25)12-5-6-13(20)14(21)11-12/h5-7,11,16,25H,4,8-10H2,1-3H3
InChIKeyBRJWQBVKYOMIKY-UHFFFAOYSA-N
XLogP5.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.30
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-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

Related Compounds

CID 162413288
CID 162413288
CID 58017275
CID 58017275
CID 58580653
CID 58580653
CID 58580744
CID 58580744
CID 58580927
CID 58580927
CID 66688030
CID 66688030
CID 66975536
CID 66975536
CID 67122966
CID 67122966
CID 67123045
CID 67123045
CID 68294267
CID 68294267
CID 71247082
CID 71247082
CID 76821897
CID 76821897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate (CID 66687462) is tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1(CC=C(F)F)C(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate?
The InChIKey is BRJWQBVKYOMIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2F2NO3/c1-18(2,3)27-17(26)24-10-4-8-19(24,9-7-15(22)23)16(25)12-5-6-13(20)14(21)11-12/h5-7,11,16,25H,4,8-10H2,1-3H3.
What are the key properties of tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate?
tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate has a molecular weight of 422.30 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66687462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).