6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid

C17H25F2N3O4 — CID 175210704

IUPAC6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid
SMILESC=CCOC(=O)C1(C)CC(CN2C3C(CN2C)N(C(=O)O)CC3(F)F)C1
InChIInChI=1S/C17H25F2N3O4/c1-4-5-26-14(23)16(2)6-11(7-16)8-22-13-12(9-20(22)3)21(15(24)25)10-17(13,18)19/h4,11-13H,1,5-10H2,2-3H3,(H,24,25)
InChIKeyBBHWGULRXDBMFD-UHFFFAOYSA-N
MW373.40 g/mol
LogP1.66
Rot. Bonds5

About 6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid

6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid (PubChem CID 175210704) has the molecular formula C17H25F2N3O4 and a molecular weight of 373.40 g/mol. Its IUPAC name is 6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid
PubChem CID175210704
Molecular FormulaC17H25F2N3O4
Molecular Weight373.40 g/mol
Exact Mass373.18
IUPAC Name6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid
SMILESC=CCOC(=O)C1(C)CC(CN2C3C(CN2C)N(C(=O)O)CC3(F)F)C1
InChIInChI=1S/C17H25F2N3O4/c1-4-5-26-14(23)16(2)6-11(7-16)8-22-13-12(9-20(22)3)21(15(24)25)10-17(13,18)19/h4,11-13H,1,5-10H2,2-3H3,(H,24,25)
InChIKeyBBHWGULRXDBMFD-UHFFFAOYSA-N
XLogP1.66
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid?
The IUPAC name of 6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid (CID 175210704) is 6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid.
What is the SMILES notation for 6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid?
The canonical SMILES for 6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid is C=CCOC(=O)C1(C)CC(CN2C3C(CN2C)N(C(=O)O)CC3(F)F)C1.
What is the InChIKey of 6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid?
The InChIKey is BBHWGULRXDBMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O4/c1-4-5-26-14(23)16(2)6-11(7-16)8-22-13-12(9-20(22)3)21(15(24)25)10-17(13,18)19/h4,11-13H,1,5-10H2,2-3H3,(H,24,25).
What are the key properties of 6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid?
6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid has a molecular weight of 373.40 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-2-methyl-1-[(3-methyl-3-prop-2-enoxycarbonylcyclobutyl)methyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c]pyrazole-4-carboxylic acid is sourced from PubChem (CID 175210704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).