1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid

C12H20N2O5S — CID 90853622

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C(=O)NS)CC1
InChIInChI=1S/C12H20N2O5S/c1-11(2,3)19-10(18)14-6-4-12(5-7-14,9(16)17)8(15)13-20/h20H,4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeySGCXFPSWMCBCRJ-UHFFFAOYSA-N
MW304.37 g/mol
LogP1.05
Rot. Bonds2

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid (PubChem CID 90853622) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid
PubChem CID90853622
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C(=O)NS)CC1
InChIInChI=1S/C12H20N2O5S/c1-11(2,3)19-10(18)14-6-4-12(5-7-14,9(16)17)8(15)13-20/h20H,4-7H2,1-3H3,(H,13,15)(H,16,17)
InChIKeySGCXFPSWMCBCRJ-UHFFFAOYSA-N
XLogP1.05
TPSA95.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-((Tert-butoxy)carbonyl)-4-(methoxycarbonyl)piperidine-4-carboxylic acid
CID 57920282
1-(1,1-Dimethylethyl) 4-(aminomethyl)-1,4-piperidinedicarboxylate
CID 71089163
4-(2,2-Difluoropropylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 166454672
1-(Tert-butoxycarbonyl)-4-((tert-butoxycarbonylamino)methyl)piperidine-4-carboxylic acid
CID 59322355
4-Carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59486918
1-(Tert-butoxycarbonyl)-4-(2-(dimethylamino)ethyl)piperidine-4-carboxylic acid
CID 67036857
Tert-butyl 4-(hydroxymethyl)-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 71134848
N-Boc-4-Carbamoyl piperidine-4-carboxylic acid ethyl ester
CID 74889478
4-(Dimethylcarbamoyl)piperidine-1,4-dicarboxylic acid
CID 91107404
1-Acetyl-4-carbamoylpiperidine-4-carboxylic acid
CID 118207938
1-Butanoyl-4-carbamoylpiperidine-4-carboxylic acid
CID 118209355
4-[(Dimethylamino)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 118421133

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid (CID 90853622) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)(C(=O)NS)CC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid?
The InChIKey is SGCXFPSWMCBCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-11(2,3)19-10(18)14-6-4-12(5-7-14,9(16)17)8(15)13-20/h20H,4-7H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid has a molecular weight of 304.37 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(sulfanylcarbamoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 90853622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).