(6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid

C15H22N4O4 — CID 97111174

IUPAC(6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)c1nncn1C[C@H]2C(=O)O
InChIInChI=1S/C15H22N4O4/c1-14(2,3)23-13(22)18-6-4-15(5-7-18)10(11(20)21)8-19-9-16-17-12(15)19/h9-10H,4-8H2,1-3H3,(H,20,21)/t10-/m0/s1
InChIKeyOPVIFSBRWSFTFF-JTQLQIEISA-N
MW322.37 g/mol
LogP1.26
Rot. Bonds1

About (6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid

(6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid (PubChem CID 97111174) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is (6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid
PubChem CID97111174
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name(6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)c1nncn1C[C@H]2C(=O)O
InChIInChI=1S/C15H22N4O4/c1-14(2,3)23-13(22)18-6-4-15(5-7-18)10(11(20)21)8-19-9-16-17-12(15)19/h9-10H,4-8H2,1-3H3,(H,20,21)/t10-/m0/s1
InChIKeyOPVIFSBRWSFTFF-JTQLQIEISA-N
XLogP1.26
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97290035
(4R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-8-azaspiro[4.5]decane-4-carboxylic acid
CID 155905422
tert-butyl 4-(3-methyl-1,2,4-triazol-4-yl)piperidine-1-carboxylate
CID 170740823
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
6-[(2-methylpropan-2-yl)oxycarbonyl]-6-azaspiro[3.4]octane-3-carboxylic acid
CID 129317695
tert-butyl (3S,4S)-3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-methylpyrrolidine-1-carboxylate
CID 122153741
(2R)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-2-carboxylic acid
CID 69399881
8-[(2-methylpropan-2-yl)oxycarbonyl]-2-(1,3-thiazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 170758016
(1S,2R,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid
CID 98060088
(1S,2S,4S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[bicyclo[2.2.1]heptane-7,4'-piperidine]-2-carboxylic acid
CID 124930188
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl 1,2-dimethyl-6-azaspiro[2.5]octane-6-carboxylate
CID 58482290

Frequently Asked Questions

What is the IUPAC name of (6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid?
The IUPAC name of (6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid (CID 97111174) is (6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid.
What is the SMILES notation for (6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid?
The canonical SMILES for (6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(CC1)c1nncn1C[C@H]2C(=O)O.
What is the InChIKey of (6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid?
The InChIKey is OPVIFSBRWSFTFF-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22N4O4/c1-14(2,3)23-13(22)18-6-4-15(5-7-18)10(11(20)21)8-19-9-16-17-12(15)19/h9-10H,4-8H2,1-3H3,(H,20,21)/t10-/m0/s1.
What are the key properties of (6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid?
(6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid has a molecular weight of 322.37 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[5,6-dihydropyrrolo[2,1-c][1,2,4]triazole-7,4'-piperidine]-6-carboxylic acid is sourced from PubChem (CID 97111174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).