tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate

C20H30N2O3 — CID 119039832

IUPACtert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(C2CC(C)N(C(=O)CN(C)C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C20H30N2O3/c1-14-7-9-16(10-8-14)17-11-15(2)22(12-17)18(23)13-21(6)19(24)25-20(3,4)5/h7-10,15,17H,11-13H2,1-6H3
InChIKeyQIVQEMJYPVCYLP-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 119039832) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID119039832
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(C2CC(C)N(C(=O)CN(C)C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C20H30N2O3/c1-14-7-9-16(10-8-14)17-11-15(2)22(12-17)18(23)13-21(6)19(24)25-20(3,4)5/h7-10,15,17H,11-13H2,1-6H3
InChIKeyQIVQEMJYPVCYLP-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate
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tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245812
2-amino-1-[(2R,4S)-4-(4-fluorophenyl)-2-methylpyrrolidin-1-yl]ethanone
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tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
CID 97305072
2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
CID 155949528
[(2R,4R)-2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-pyridazin-4-ylmethanone
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(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
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tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 130476222
tert-butyl N-[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-N-[4-[4-(trifluoromethyl)phenyl]cyclohexyl]carbamate
CID 69356847
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
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tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-2-oxoethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 119039832) is tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate is Cc1ccc(C2CC(C)N(C(=O)CN(C)C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is QIVQEMJYPVCYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-14-7-9-16(10-8-14)17-11-15(2)22(12-17)18(23)13-21(6)19(24)25-20(3,4)5/h7-10,15,17H,11-13H2,1-6H3.
What are the key properties of tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 346.47 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 119039832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).