dimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate

C20H27NO4S — CID 101436947

IUPACdimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](CSc2ccccc2)[C@@H]2CCCCCN21
InChIInChI=1S/C20H27NO4S/c1-24-18(22)20(19(23)25-2)13-15(14-26-16-9-5-3-6-10-16)17-11-7-4-8-12-21(17)20/h3,5-6,9-10,15,17H,4,7-8,11-14H2,1-2H3/t15-,17+/m1/s1
InChIKeyQZJPOYXCMPYNIJ-WBVHZDCISA-N
MW377.51 g/mol
LogP3.13
Rot. Bonds5

About dimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate

dimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate (PubChem CID 101436947) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is dimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate
PubChem CID101436947
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Namedimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)C[C@H](CSc2ccccc2)[C@@H]2CCCCCN21
InChIInChI=1S/C20H27NO4S/c1-24-18(22)20(19(23)25-2)13-15(14-26-16-9-5-3-6-10-16)17-11-7-4-8-12-21(17)20/h3,5-6,9-10,15,17H,4,7-8,11-14H2,1-2H3/t15-,17+/m1/s1
InChIKeyQZJPOYXCMPYNIJ-WBVHZDCISA-N
XLogP3.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl (3aS,6aR)-3-(phenylsulfanylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1,1-dicarboxylate
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tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
N'-(2-phenylsulfanylacetyl)cyclohexanecarbohydrazide
CID 2122299
N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
CID 70683941
methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
CID 19061809
N-methyl-2-phenylsulfanyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 18603294
3-[(2-phenylsulfanylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66031331
methyl 2-[cyclopentyl-(2-phenylsulfanylacetyl)amino]acetate
CID 80718069
(2-ethylcyclohexyl) 2-phenylsulfanylacetate
CID 533053
methyl 4-hydroxy-1-phenyl-3-(piperidin-1-ylmethyl)cyclohexane-1-carboxylate
CID 154198152
tert-butyl N-[(1S,2R)-2-(phenylsulfanylmethyl)cyclopentyl]carbamate
CID 11001308
N-cyclopentyl-4-(phenylsulfanylmethyl)piperidine-1-carboxamide
CID 110672492

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate?
The IUPAC name of dimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate (CID 101436947) is dimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)C[C@H](CSc2ccccc2)[C@@H]2CCCCCN21.
What is the InChIKey of dimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate?
The InChIKey is QZJPOYXCMPYNIJ-WBVHZDCISA-N. The full InChI is InChI=1S/C20H27NO4S/c1-24-18(22)20(19(23)25-2)13-15(14-26-16-9-5-3-6-10-16)17-11-7-4-8-12-21(17)20/h3,5-6,9-10,15,17H,4,7-8,11-14H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of dimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate?
dimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate has a molecular weight of 377.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,9aS)-1-(phenylsulfanylmethyl)-1,2,5,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3,3-dicarboxylate is sourced from PubChem (CID 101436947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).