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

C21H23ClN4O4 — CID 155559306

IUPAC2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-5-chlorobenzoic acid
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Cl)cc2C(=O)O)c1=O
InChIInChI=1S/C21H23ClN4O4/c1-2-3-9-25-18(24-8-4-5-16(23)13-24)11-19(27)26(21(25)30)12-14-6-7-15(22)10-17(14)20(28)29/h6-7,10-11,16H,4-5,8-9,12-13,23H2,1H3,(H,28,29)/t16-/m1/s1
InChIKeyXVMKABLPIFMWEO-MRXNPFEDSA-N
MW430.89 g/mol
LogP1.36
Rot. Bonds5

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

2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-5-chlorobenzoic acid (PubChem CID 155559306) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-5-chlorobenzoic acid
PubChem CID155559306
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC Name2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-5-chlorobenzoic acid
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Cl)cc2C(=O)O)c1=O
InChIInChI=1S/C21H23ClN4O4/c1-2-3-9-25-18(24-8-4-5-16(23)13-24)11-19(27)26(21(25)30)12-14-6-7-15(22)10-17(14)20(28)29/h6-7,10-11,16H,4-5,8-9,12-13,23H2,1H3,(H,28,29)/t16-/m1/s1
InChIKeyXVMKABLPIFMWEO-MRXNPFEDSA-N
XLogP1.36
TPSA110.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-5-chlorobenzoic acid?
The IUPAC name of 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-5-chlorobenzoic acid (CID 155559306) is 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-5-chlorobenzoic acid.
What is the SMILES notation for 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-5-chlorobenzoic acid?
The canonical SMILES for 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-5-chlorobenzoic acid is CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Cl)cc2C(=O)O)c1=O.
What is the InChIKey of 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-5-chlorobenzoic acid?
The InChIKey is XVMKABLPIFMWEO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23ClN4O4/c1-2-3-9-25-18(24-8-4-5-16(23)13-24)11-19(27)26(21(25)30)12-14-6-7-15(22)10-17(14)20(28)29/h6-7,10-11,16H,4-5,8-9,12-13,23H2,1H3,(H,28,29)/t16-/m1/s1.
What are the key properties of 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-5-chlorobenzoic acid?
2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-5-chlorobenzoic acid has a molecular weight of 430.89 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-2,6-dioxopyrimidin-1-yl]methyl]-5-chlorobenzoic acid is sourced from PubChem (CID 155559306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).