methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate

C20H32N4O6 — CID 58864331

IUPACmethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate
SMILESCOC(=O)C(CN1CCc2[nH]ncc2C1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N4O6/c1-19(2,3)29-17(26)24(18(27)30-20(4,5)6)15(16(25)28-7)12-23-9-8-14-13(11-23)10-21-22-14/h10,15H,8-9,11-12H2,1-7H3,(H,21,22)
InChIKeyLYUFTICCTDLQNP-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.48
Rot. Bonds4

About methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate (PubChem CID 58864331) has the molecular formula C20H32N4O6 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate
PubChem CID58864331
Molecular FormulaC20H32N4O6
Molecular Weight424.50 g/mol
Exact Mass424.23
IUPAC Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate
SMILESCOC(=O)C(CN1CCc2[nH]ncc2C1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N4O6/c1-19(2,3)29-17(26)24(18(27)30-20(4,5)6)15(16(25)28-7)12-23-9-8-14-13(11-23)10-21-22-14/h10,15H,8-9,11-12H2,1-7H3,(H,21,22)
InChIKeyLYUFTICCTDLQNP-UHFFFAOYSA-N
XLogP2.48
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.48
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 methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate?
The IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate (CID 58864331) is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate.
What is the SMILES notation for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate?
The canonical SMILES for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate is COC(=O)C(CN1CCc2[nH]ncc2C1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate?
The InChIKey is LYUFTICCTDLQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O6/c1-19(2,3)29-17(26)24(18(27)30-20(4,5)6)15(16(25)28-7)12-23-9-8-14-13(11-23)10-21-22-14/h10,15H,8-9,11-12H2,1-7H3,(H,21,22).
What are the key properties of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate?
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate has a molecular weight of 424.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)propanoate is sourced from PubChem (CID 58864331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).