butyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate

C22H32N2O7 — CID 68596362

IUPACbutyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate
SMILESCCCCOC(=O)CCc1ccc(OC)nc1N(CC1COC(=O)O1)C(=O)C(C)(C)C
InChIInChI=1S/C22H32N2O7/c1-6-7-12-29-18(25)11-9-15-8-10-17(28-5)23-19(15)24(20(26)22(2,3)4)13-16-14-30-21(27)31-16/h8,10,16H,6-7,9,11-14H2,1-5H3
InChIKeyKBUGZZSLWCQDLV-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.28
Rot. Bonds10

About butyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate

butyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate (PubChem CID 68596362) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is butyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate.

Molecular Properties

Compound Namebutyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate
PubChem CID68596362
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Namebutyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate
SMILESCCCCOC(=O)CCc1ccc(OC)nc1N(CC1COC(=O)O1)C(=O)C(C)(C)C
InChIInChI=1S/C22H32N2O7/c1-6-7-12-29-18(25)11-9-15-8-10-17(28-5)23-19(15)24(20(26)22(2,3)4)13-16-14-30-21(27)31-16/h8,10,16H,6-7,9,11-14H2,1-5H3
InChIKeyKBUGZZSLWCQDLV-UHFFFAOYSA-N
XLogP3.28
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate?
The IUPAC name of butyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate (CID 68596362) is butyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate.
What is the SMILES notation for butyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate?
The canonical SMILES for butyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate is CCCCOC(=O)CCc1ccc(OC)nc1N(CC1COC(=O)O1)C(=O)C(C)(C)C.
What is the InChIKey of butyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate?
The InChIKey is KBUGZZSLWCQDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-6-7-12-29-18(25)11-9-15-8-10-17(28-5)23-19(15)24(20(26)22(2,3)4)13-16-14-30-21(27)31-16/h8,10,16H,6-7,9,11-14H2,1-5H3.
What are the key properties of butyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate?
butyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate has a molecular weight of 436.51 g/mol, XLogP of 3.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2-[2,2-dimethylpropanoyl-[(2-oxo-1,3-dioxolan-4-yl)methyl]amino]-6-methoxy-3-pyridinyl]propanoate is sourced from PubChem (CID 68596362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).