methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate

C14H18N2O4S — CID 79644953

IUPACmethyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(Sc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H18N2O4S/c1-15-14(13(17)20-2)8-7-12(9-14)21-11-5-3-10(4-6-11)16(18)19/h3-6,12,15H,7-9H2,1-2H3
InChIKeyBSBINFLGJYIWSV-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.37
Rot. Bonds5

About methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate

methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate (PubChem CID 79644953) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate
PubChem CID79644953
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Namemethyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate
SMILESCNC1(C(=O)OC)CCC(Sc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H18N2O4S/c1-15-14(13(17)20-2)8-7-12(9-14)21-11-5-3-10(4-6-11)16(18)19/h3-6,12,15H,7-9H2,1-2H3
InChIKeyBSBINFLGJYIWSV-UHFFFAOYSA-N
XLogP2.37
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclohexane-1-carboxamide
CID 79635583
3-(4-methoxyphenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79654085
ethyl 3-(4-fluorophenyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylate
CID 79653771
methyl 3-(4-chlorophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylate
CID 79644984
methyl 1-(methylamino)-3-(3-nitrophenoxy)cyclopentane-1-carboxylate
CID 79646437
methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate
CID 79653522
methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate
CID 79633907
methyl 3-(1H-benzimidazol-2-ylsulfanyl)-1-(methylamino)cyclopentane-1-carboxylate
CID 79645439
1-methyl-4-(4-nitrophenyl)sulfanylpiperidine
CID 10800812
methyl 1-(methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclohexane-1-carboxylate
CID 79635854
methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79645969
3-(2-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxamide
CID 79646685

Frequently Asked Questions

What is the IUPAC name of methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate (CID 79644953) is methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate is CNC1(C(=O)OC)CCC(Sc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate?
The InChIKey is BSBINFLGJYIWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-15-14(13(17)20-2)8-7-12(9-14)21-11-5-3-10(4-6-11)16(18)19/h3-6,12,15H,7-9H2,1-2H3.
What are the key properties of methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate?
methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methylamino)-3-(4-nitrophenyl)sulfanylcyclopentane-1-carboxylate is sourced from PubChem (CID 79644953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).