tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate

C20H30N2O3 — CID 86951366

IUPACtert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate
SMILESCc1cc(C)cc(C2CCCN2C(=O)CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H30N2O3/c1-14-10-15(2)12-16(11-14)17-8-7-9-22(17)18(23)13-21(6)19(24)25-20(3,4)5/h10-12,17H,7-9,13H2,1-6H3
InChIKeyPGFCMFBZIHDOHS-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate (PubChem CID 86951366) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate
PubChem CID86951366
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate
SMILESCc1cc(C)cc(C2CCCN2C(=O)CN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C20H30N2O3/c1-14-10-15(2)12-16(11-14)17-8-7-9-22(17)18(23)13-21(6)19(24)25-20(3,4)5/h10-12,17H,7-9,13H2,1-6H3
InChIKeyPGFCMFBZIHDOHS-UHFFFAOYSA-N
XLogP3.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate (CID 86951366) is tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate is Cc1cc(C)cc(C2CCCN2C(=O)CN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is PGFCMFBZIHDOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-14-10-15(2)12-16(11-14)17-8-7-9-22(17)18(23)13-21(6)19(24)25-20(3,4)5/h10-12,17H,7-9,13H2,1-6H3.
What are the key properties of tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 346.47 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 86951366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).