ditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate

C25H45N3O7 — CID 163211505

IUPACditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C2C1CN(C(=O)OC(C)(C)C)N2CCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H45N3O7/c1-22(2,3)33-19(30)25(10,11)12-13-27-18-16(14-28(27)21(32)35-24(7,8)9)26(15-17(18)29)20(31)34-23(4,5)6/h16-18,29H,12-15H2,1-11H3
InChIKeyNFAWBTUTVTZQHX-UHFFFAOYSA-N
MW499.65 g/mol
LogP3.56
Rot. Bonds4

About ditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate

ditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate (PubChem CID 163211505) has the molecular formula C25H45N3O7 and a molecular weight of 499.65 g/mol. Its IUPAC name is ditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate
PubChem CID163211505
Molecular FormulaC25H45N3O7
Molecular Weight499.65 g/mol
Exact Mass499.33
IUPAC Nameditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C2C1CN(C(=O)OC(C)(C)C)N2CCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H45N3O7/c1-22(2,3)33-19(30)25(10,11)12-13-27-18-16(14-28(27)21(32)35-24(7,8)9)26(15-17(18)29)20(31)34-23(4,5)6/h16-18,29H,12-15H2,1-11H3
InChIKeyNFAWBTUTVTZQHX-UHFFFAOYSA-N
XLogP3.56
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate?
The IUPAC name of ditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate (CID 163211505) is ditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate?
The canonical SMILES for ditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate is CC(C)(C)OC(=O)N1CC(O)C2C1CN(C(=O)OC(C)(C)C)N2CCC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate?
The InChIKey is NFAWBTUTVTZQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N3O7/c1-22(2,3)33-19(30)25(10,11)12-13-27-18-16(14-28(27)21(32)35-24(7,8)9)26(15-17(18)29)20(31)34-23(4,5)6/h16-18,29H,12-15H2,1-11H3.
What are the key properties of ditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate?
ditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate has a molecular weight of 499.65 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1-[3,3-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-6-hydroxy-3a,5,6,6a-tetrahydro-3H-pyrrolo[3,2-c]pyrazole-2,4-dicarboxylate is sourced from PubChem (CID 163211505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).