2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate

C23H42N2O4S — CID 142041311

IUPAC2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)NC(=O)CC(C)(C)C.O=C(CC1CCCCC1)N1CCCC1
InChIInChI=1S/C12H21NO.C11H21NO3S/c14-12(13-8-4-5-9-13)10-11-6-2-1-3-7-11;1-11(2,3)6-9(13)12-8(7-16-5)10(14)15-4/h11H,1-10H2;8H,6-7H2,1-5H3,(H,12,13)
InChIKeyJTSAJWIVADPJEO-UHFFFAOYSA-N
MW442.67 g/mol
LogP4.02
Rot. Bonds7

About 2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate

2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate (PubChem CID 142041311) has the molecular formula C23H42N2O4S and a molecular weight of 442.67 g/mol. Its IUPAC name is 2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate.

Molecular Properties

Compound Name2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate
PubChem CID142041311
Molecular FormulaC23H42N2O4S
Molecular Weight442.67 g/mol
Exact Mass442.29
IUPAC Name2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)NC(=O)CC(C)(C)C.O=C(CC1CCCCC1)N1CCCC1
InChIInChI=1S/C12H21NO.C11H21NO3S/c14-12(13-8-4-5-9-13)10-11-6-2-1-3-7-11;1-11(2,3)6-9(13)12-8(7-16-5)10(14)15-4/h11H,1-10H2;8H,6-7H2,1-5H3,(H,12,13)
InChIKeyJTSAJWIVADPJEO-UHFFFAOYSA-N
XLogP4.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.67
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate with MolForge

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Related Compounds

methyl (2R)-2-[4-(2-cyclohexylacetyl)piperazin-1-yl]propanoate
CID 95292536
(2S)-2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoic acid
CID 87077809
methyl (2S)-3-cyclohexyl-2-[[2-[1-[3-(3,4-dichlorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]propanoate
CID 139497422
methyl (3S)-1-(2-cyclopentylacetyl)piperidine-3-carboxylate
CID 78919382
N-[2-(azocan-1-yl)-2-oxoethyl]-3,3-dimethylbutanamide
CID 86828606
1-[4-(2-aminoacetyl)piperazin-1-yl]-2-cyclohexylethanone
CID 119313911
1-(azepan-1-yl)-2-(cyclopentylmethylamino)ethanone
CID 43371059
2-(cyclohexylmethylamino)-1-piperidin-1-ylethanone
CID 43216149
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
2-cyclohexyl-1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]ethanone
CID 119766987
methyl 2-(3-cyclopentylpropanoylamino)-3-(3-cyclopentylpropanoylsulfanyl)propanoate
CID 531450
2-cyclohexyl-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 155469719

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate?
The IUPAC name of 2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate (CID 142041311) is 2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate.
What is the SMILES notation for 2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate?
The canonical SMILES for 2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate is COC(=O)C(CSC)NC(=O)CC(C)(C)C.O=C(CC1CCCCC1)N1CCCC1.
What is the InChIKey of 2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate?
The InChIKey is JTSAJWIVADPJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO.C11H21NO3S/c14-12(13-8-4-5-9-13)10-11-6-2-1-3-7-11;1-11(2,3)6-9(13)12-8(7-16-5)10(14)15-4/h11H,1-10H2;8H,6-7H2,1-5H3,(H,12,13).
What are the key properties of 2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate?
2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate has a molecular weight of 442.67 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-pyrrolidin-1-ylethanone;methyl 2-(3,3-dimethylbutanoylamino)-3-methylsulfanylpropanoate is sourced from PubChem (CID 142041311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).