(4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid

C12H17N3O4 — CID 69109401

IUPAC(4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid
SMILESCn1ncc2c1CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)O
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-6-8-7(5-13-14(8)4)9(15)10(16)17/h5,9H,6H2,1-4H3,(H,16,17)/t9-/m0/s1
InChIKeyZDFSHRAKGOOEMY-VIFPVBQESA-N
MW267.28 g/mol
LogP1.30
Rot. Bonds1

About (4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid

(4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid (PubChem CID 69109401) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid
PubChem CID69109401
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid
SMILESCn1ncc2c1CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)O
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-6-8-7(5-13-14(8)4)9(15)10(16)17/h5,9H,6H2,1-4H3,(H,16,17)/t9-/m0/s1
InChIKeyZDFSHRAKGOOEMY-VIFPVBQESA-N
XLogP1.30
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
CID 141411274
tert-butyl 2-(1-methyl-4,5,6,7-tetrahydroindazol-6-yl)piperidine-1-carboxylate
CID 163358453
5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 146473623
tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141411258
4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinoline-1-carboxylic acid
CID 162341916
N-cyclohexylcyclohexanamine;(1R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 163342132
5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate
CID 147818184
tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121483852
2-(1,5-dimethyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl)acetic acid
CID 112715283
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
tert-butyl 3-(5-cyano-1-methylpyrazol-4-yl)azetidine-1-carboxylate
CID 168981904

Frequently Asked Questions

What is the IUPAC name of (4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The IUPAC name of (4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid (CID 69109401) is (4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid.
What is the SMILES notation for (4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The canonical SMILES for (4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid is Cn1ncc2c1CN(C(=O)OC(C)(C)C)[C@@H]2C(=O)O.
What is the InChIKey of (4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid?
The InChIKey is ZDFSHRAKGOOEMY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)15-6-8-7(5-13-14(8)4)9(15)10(16)17/h5,9H,6H2,1-4H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid?
(4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid is sourced from PubChem (CID 69109401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).