methyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate

C22H25FN4O4 — CID 164609428

IUPACmethyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(F)c(C(=O)OC)c2)c1=O
InChIInChI=1S/C22H25FN4O4/c1-3-4-10-26-19(25-9-5-6-16(24)14-25)12-20(28)27(22(26)30)13-15-7-8-18(23)17(11-15)21(29)31-2/h7-8,11-12,16H,5-6,9-10,13-14,24H2,1-2H3/t16-/m1/s1
InChIKeySJNPCVKXNHSFLS-MRXNPFEDSA-N
MW428.46 g/mol
LogP0.93
Rot. Bonds5

About methyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate

methyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate (PubChem CID 164609428) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is methyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate
PubChem CID164609428
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Namemethyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(F)c(C(=O)OC)c2)c1=O
InChIInChI=1S/C22H25FN4O4/c1-3-4-10-26-19(25-9-5-6-16(24)14-25)12-20(28)27(22(26)30)13-15-7-8-18(23)17(11-15)21(29)31-2/h7-8,11-12,16H,5-6,9-10,13-14,24H2,1-2H3/t16-/m1/s1
InChIKeySJNPCVKXNHSFLS-MRXNPFEDSA-N
XLogP0.93
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate (CID 164609428) is methyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate is CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(F)c(C(=O)OC)c2)c1=O.
What is the InChIKey of methyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is SJNPCVKXNHSFLS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-3-4-10-26-19(25-9-5-6-16(24)14-25)12-20(28)27(22(26)30)13-15-7-8-18(23)17(11-15)21(29)31-2/h7-8,11-12,16H,5-6,9-10,13-14,24H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate?
methyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 428.46 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 164609428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).