methyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate

C13H20N2O3S — CID 115534684

IUPACmethyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C13H20N2O3S/c1-18-10(16)9-5-2-3-8-15(9)12(17)13(11(14)19)6-4-7-13/h9H,2-8H2,1H3,(H2,14,19)
InChIKeyQDIAQSJELPZFJN-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.00
Rot. Bonds3

About methyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate

methyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate (PubChem CID 115534684) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate
PubChem CID115534684
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Namemethyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C13H20N2O3S/c1-18-10(16)9-5-2-3-8-15(9)12(17)13(11(14)19)6-4-7-13/h9H,2-8H2,1H3,(H2,14,19)
InChIKeyQDIAQSJELPZFJN-UHFFFAOYSA-N
XLogP1.00
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(1-carbamothioylcyclobutanecarbonyl)pyrrolidine-2-carboxylate
CID 80590095
methyl 1-[1-(aminomethyl)cyclobutanecarbonyl]piperidine-2-carboxylate
CID 113311614
methyl 1-[1-(aminomethyl)cyclohexanecarbonyl]piperidine-2-carboxylate
CID 115437510
methyl (2R)-1-(cyclopentanecarbonyl)piperidine-2-carboxylate
CID 79833170
1-(1-carbamothioyl-3-methylcyclobutanecarbonyl)piperidine-2-carboxamide
CID 80588871
1-(2-cyclopentylpyrrolidine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80589331
methyl 1-(1-amino-3-methylcyclohexanecarbonyl)piperidine-2-carboxylate
CID 64551881
methyl (2R)-1-(2-cyclobutylacetyl)piperidine-2-carboxylate
CID 103737516
methyl 1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidine-2-carboxylate
CID 79165530
methyl (2R)-1-(cyclopropanecarbonyl)piperidine-2-carboxylate
CID 79833593
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
methyl (2S)-1-(azetidine-3-carbonyl)pyrrolidine-2-carboxylate
CID 174918587

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate (CID 115534684) is methyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)C1(C(N)=S)CCC1.
What is the InChIKey of methyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate?
The InChIKey is QDIAQSJELPZFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-18-10(16)9-5-2-3-8-15(9)12(17)13(11(14)19)6-4-7-13/h9H,2-8H2,1H3,(H2,14,19).
What are the key properties of methyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate?
methyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 115534684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).