tert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate

C21H30ClNO3 — CID 154472630

IUPACtert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCCCC1(C(=O)c2ccc(Cl)c(C)c2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30ClNO3/c1-6-7-11-21(18(24)16-9-10-17(22)15(2)14-16)12-8-13-23(21)19(25)26-20(3,4)5/h9-10,14H,6-8,11-13H2,1-5H3
InChIKeySSMJWSWXHXLYDI-UHFFFAOYSA-N
MW379.93 g/mol
LogP5.79
Rot. Bonds5

About tert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate

tert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate (PubChem CID 154472630) has the molecular formula C21H30ClNO3 and a molecular weight of 379.93 g/mol. Its IUPAC name is tert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate
PubChem CID154472630
Molecular FormulaC21H30ClNO3
Molecular Weight379.93 g/mol
Exact Mass379.19
IUPAC Nametert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate
SMILESCCCCC1(C(=O)c2ccc(Cl)c(C)c2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30ClNO3/c1-6-7-11-21(18(24)16-9-10-17(22)15(2)14-16)12-8-13-23(21)19(25)26-20(3,4)5/h9-10,14H,6-8,11-13H2,1-5H3
InChIKeySSMJWSWXHXLYDI-UHFFFAOYSA-N
XLogP5.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.93
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)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

tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate
CID 143697457
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
(2R)-2-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 6950565
1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 103886310
2-[(2-methylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398120
1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
CID 113345952
1-O-tert-butyl 2-O-methyl (2S)-2-(3-bromopropyl)pyrrolidine-1,2-dicarboxylate
CID 86586305
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-2-carboxylic acid
CID 129096346
1-O-tert-butyl 2-O-ethyl (2R)-2-(2-methylsulfanylethyl)pyrrolidine-1,2-dicarboxylate
CID 102146438
(2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 7145394
1-O-tert-butyl 2-O-methyl 2-[(1-ethylcyclopropyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 118132080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate (CID 154472630) is tert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate is CCCCC1(C(=O)c2ccc(Cl)c(C)c2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is SSMJWSWXHXLYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNO3/c1-6-7-11-21(18(24)16-9-10-17(22)15(2)14-16)12-8-13-23(21)19(25)26-20(3,4)5/h9-10,14H,6-8,11-13H2,1-5H3.
What are the key properties of tert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate?
tert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 379.93 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-butyl-2-(4-chloro-3-methylbenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 154472630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).