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

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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).