methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate

C16H22N2O3 — CID 95274537

IUPACmethyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCC[C@H]1c1ccc(C)c(C)c1
InChIInChI=1S/C16H22N2O3/c1-11-6-7-13(9-12(11)2)14-5-4-8-18(14)15(19)10-17-16(20)21-3/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,17,20)/t14-/m0/s1
InChIKeyYJWXCUXAQGLMRG-AWEZNQCLSA-N
MW290.36 g/mol
LogP2.32
Rot. Bonds3

About methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 95274537) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID95274537
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCC[C@H]1c1ccc(C)c(C)c1
InChIInChI=1S/C16H22N2O3/c1-11-6-7-13(9-12(11)2)14-5-4-8-18(14)15(19)10-17-16(20)21-3/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,17,20)/t14-/m0/s1
InChIKeyYJWXCUXAQGLMRG-AWEZNQCLSA-N
XLogP2.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124509659
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 94824254
N-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 31060671
N-[2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbenzamide
CID 51318560
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
methyl N-[2-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 144971063
2-(1-hydroxyethenylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166775775
1-[4-[2-[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylpropan-1-one
CID 92633620
(3aR,6aS)-3-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 93240336
1-[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-imidazo[1,2-a]pyridin-2-ylethanone
CID 86847286
2-(cyclopropylmethylamino)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
CID 60963537

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 95274537) is methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCC[C@H]1c1ccc(C)c(C)c1.
What is the InChIKey of methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is YJWXCUXAQGLMRG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-6-7-13(9-12(11)2)14-5-4-8-18(14)15(19)10-17-16(20)21-3/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,17,20)/t14-/m0/s1.
What are the key properties of methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 290.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 95274537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).