methyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

C16H27N3O4 — CID 8562188

IUPACmethyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCCN1CC(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C16H27N3O4/c1-11-5-3-4-6-12(11)18-14(20)10-19-8-7-17-16(22)13(19)9-15(21)23-2/h11-13H,3-10H2,1-2H3,(H,17,22)(H,18,20)/t11-,12+,13-/m1/s1
InChIKeyCFJLDLKZYBRCLH-FRRDWIJNSA-N
MW325.41 g/mol
LogP0.04
Rot. Bonds5

About methyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 8562188) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
PubChem CID8562188
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Namemethyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCCN1CC(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C16H27N3O4/c1-11-5-3-4-6-12(11)18-14(20)10-19-8-7-17-16(22)13(19)9-15(21)23-2/h11-13H,3-10H2,1-2H3,(H,17,22)(H,18,20)/t11-,12+,13-/m1/s1
InChIKeyCFJLDLKZYBRCLH-FRRDWIJNSA-N
XLogP0.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate (CID 8562188) is methyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@@H]1C(=O)NCCN1CC(=O)N[C@H]1CCCC[C@H]1C.
What is the InChIKey of methyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is CFJLDLKZYBRCLH-FRRDWIJNSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-11-5-3-4-6-12(11)18-14(20)10-19-8-7-17-16(22)13(19)9-15(21)23-2/h11-13H,3-10H2,1-2H3,(H,17,22)(H,18,20)/t11-,12+,13-/m1/s1.
What are the key properties of methyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 325.41 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 8562188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).