ethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate

C23H35NO4 — CID 143081220

IUPACethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C23H35NO4/c1-9-28-21(26)18-11-10-12-24(18)20(25)15-13-16(22(2,3)4)19(27-8)17(14-15)23(5,6)7/h13-14,18H,9-12H2,1-8H3
InChIKeyYJSZDXOMTUYFIF-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.46
Rot. Bonds4

About ethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate

ethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate (PubChem CID 143081220) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is ethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate
PubChem CID143081220
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Nameethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C23H35NO4/c1-9-28-21(26)18-11-10-12-24(18)20(25)15-13-16(22(2,3)4)19(27-8)17(14-15)23(5,6)7/h13-14,18H,9-12H2,1-8H3
InChIKeyYJSZDXOMTUYFIF-UHFFFAOYSA-N
XLogP4.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-oxo-2-[(2S)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]acetate
CID 15021098
ethyl 1-(5-iodothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 79693514
ethyl 2-[bis(3,5-ditert-butyl-4-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 68880831
ethyl 1-(3-chloro-5-methylbenzoyl)piperidine-2-carboxylate
CID 80997012
ethyl 1-(4-amino-5-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 55005656
ethyl 1-(5-fluoropyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 115900329
ethyl 1-(4-methoxythiophene-2-carbonyl)piperidine-2-carboxylate
CID 79461401
ethyl 1-(4-aminobenzoyl)piperidine-2-carboxylate
CID 43648283
methyl 1-(3,5-dichloro-4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 43410150
ethyl 1-(2-methoxy-2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 103021763
ethyl 1-(5-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 79035754
ethyl 1-(1,5-dimethylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 55006109

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate (CID 143081220) is ethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is YJSZDXOMTUYFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO4/c1-9-28-21(26)18-11-10-12-24(18)20(25)15-13-16(22(2,3)4)19(27-8)17(14-15)23(5,6)7/h13-14,18H,9-12H2,1-8H3.
What are the key properties of ethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate?
ethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 143081220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).