1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid

C16H25N3O4S — CID 162342041

IUPAC1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN2C(=S)N(CC3(C(=O)O)CC3)C[C@@H]2C1
InChIInChI=1S/C16H25N3O4S/c1-15(2,3)23-14(22)17-6-7-19-11(8-17)9-18(13(19)24)10-16(4-5-16)12(20)21/h11H,4-10H2,1-3H3,(H,20,21)/t11-/m0/s1
InChIKeyOFUFHAFNCLAZDD-NSHDSACASA-N
MW355.46 g/mol
LogP1.37
Rot. Bonds3

About 1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid

1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 162342041) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID162342041
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN2C(=S)N(CC3(C(=O)O)CC3)C[C@@H]2C1
InChIInChI=1S/C16H25N3O4S/c1-15(2,3)23-14(22)17-6-7-19-11(8-17)9-18(13(19)24)10-16(4-5-16)12(20)21/h11H,4-10H2,1-3H3,(H,20,21)/t11-/m0/s1
InChIKeyOFUFHAFNCLAZDD-NSHDSACASA-N
XLogP1.37
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (8aS)-2-[2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 154953778
tert-butyl 3-oxo-2-prop-2-ynyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 166779575
tert-butyl (8aR)-2-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 164873263
tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-3-imino-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 154953875
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257
3-amino-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 84809861
4-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 21061045
tert-butyl 2,4,4a,5,6,7-hexahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate
CID 67001664
4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid
CID 137385701
4-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid
CID 166779448
tert-butyl 2-(3-bromophenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68712539
(3R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97290035

Frequently Asked Questions

What is the IUPAC name of 1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid (CID 162342041) is 1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN2C(=S)N(CC3(C(=O)O)CC3)C[C@@H]2C1.
What is the InChIKey of 1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is OFUFHAFNCLAZDD-NSHDSACASA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-15(2,3)23-14(22)17-6-7-19-11(8-17)9-18(13(19)24)10-16(4-5-16)12(20)21/h11H,4-10H2,1-3H3,(H,20,21)/t11-/m0/s1.
What are the key properties of 1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-sulfanylidene-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 162342041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).