4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid

C13H17ClN4O4 — CID 129098059

IUPAC4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)c1cc(Cl)c(CN)nc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C13H17ClN4O4/c1-22-12(19)8-6-9(14)10(7-15)16-11(8)17-2-4-18(5-3-17)13(20)21/h6H,2-5,7,15H2,1H3,(H,20,21)
InChIKeyDQRTWEXUCMIASN-UHFFFAOYSA-N
MW328.76 g/mol
LogP0.78
Rot. Bonds3

About 4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid

4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 129098059) has the molecular formula C13H17ClN4O4 and a molecular weight of 328.76 g/mol. Its IUPAC name is 4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID129098059
Molecular FormulaC13H17ClN4O4
Molecular Weight328.76 g/mol
Exact Mass328.09
IUPAC Name4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)c1cc(Cl)c(CN)nc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C13H17ClN4O4/c1-22-12(19)8-6-9(14)10(7-15)16-11(8)17-2-4-18(5-3-17)13(20)21/h6H,2-5,7,15H2,1H3,(H,20,21)
InChIKeyDQRTWEXUCMIASN-UHFFFAOYSA-N
XLogP0.78
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid (CID 129098059) is 4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid is COC(=O)c1cc(Cl)c(CN)nc1N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is DQRTWEXUCMIASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O4/c1-22-12(19)8-6-9(14)10(7-15)16-11(8)17-2-4-18(5-3-17)13(20)21/h6H,2-5,7,15H2,1H3,(H,20,21).
What are the key properties of 4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid?
4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 328.76 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(aminomethyl)-5-chloro-3-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 129098059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).