methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate

C13H14ClN3O4 — CID 56873399

IUPACmethyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)cn1
InChIInChI=1S/C13H14ClN3O4/c1-21-11(18)6-10-12(19)15-4-5-17(10)13(20)9-3-2-8(14)7-16-9/h2-3,7,10H,4-6H2,1H3,(H,15,19)
InChIKeyYIOGQNVZONUZTL-UHFFFAOYSA-N
MW311.73 g/mol
LogP0.24
Rot. Bonds3

About methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate

methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 56873399) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate
PubChem CID56873399
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Namemethyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)cn1
InChIInChI=1S/C13H14ClN3O4/c1-21-11(18)6-10-12(19)15-4-5-17(10)13(20)9-3-2-8(14)7-16-9/h2-3,7,10H,4-6H2,1H3,(H,15,19)
InChIKeyYIOGQNVZONUZTL-UHFFFAOYSA-N
XLogP0.24
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2R)-1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 2431498
methyl 2-[1-[2-(4-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 2919627
methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 3994011
methyl 2-[1-[2-(4-chlorophenyl)sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
CID 17036218
methyl 2-[1-(3-chloro-4,5-dimethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 43011903
methyl 2-[(2R)-1-[2-(1H-imidazol-2-yl)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 95192507
methyl 2-[3-oxo-1-(phenylcarbamoyl)piperazin-2-yl]acetate
CID 656047
methyl 2-[1-(indolizine-3-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 162634981
methyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
CID 2445703
methyl 2-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
CID 7859863
pentyl 2-[1-(2,4-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073637
tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
CID 2986153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate (CID 56873399) is methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)cn1.
What is the InChIKey of methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is YIOGQNVZONUZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-21-11(18)6-10-12(19)15-4-5-17(10)13(20)9-3-2-8(14)7-16-9/h2-3,7,10H,4-6H2,1H3,(H,15,19).
What are the key properties of methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 311.73 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 56873399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).