methyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate

C17H28N2O4 — CID 124619916

IUPACmethyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)CN2CCCCCCC2=O)C[C@H]1C
InChIInChI=1S/C17H28N2O4/c1-13-11-19(10-8-14(13)17(22)23-2)16(21)12-18-9-6-4-3-5-7-15(18)20/h13-14H,3-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyNFNYQWUUBCMZRU-ZIAGYGMSSA-N
MW324.42 g/mol
LogP1.44
Rot. Bonds3

About methyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate

methyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate (PubChem CID 124619916) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate
PubChem CID124619916
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Namemethyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)CN2CCCCCCC2=O)C[C@H]1C
InChIInChI=1S/C17H28N2O4/c1-13-11-19(10-8-14(13)17(22)23-2)16(21)12-18-9-6-4-3-5-7-15(18)20/h13-14H,3-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyNFNYQWUUBCMZRU-ZIAGYGMSSA-N
XLogP1.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 1-[2-(2-oxopyrrolidin-1-yl)acetyl]pyrrolidine-3-carboxylate
CID 112733697
1-[2-(4-amino-3-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidin-2-one
CID 79868594
1-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride
CID 119544452
ethyl 1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxylate
CID 110689806
ethyl 1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-4-carboxylate
CID 86982347
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 54878752
methyl 4-hydroxy-1-[2-(2-oxoazepan-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 115971295
1-[2-oxo-2-(3-pyrrolidin-1-ylazepan-1-yl)ethyl]azocan-2-one
CID 56783393
1-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 63263320
1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-4-carbohydrazide
CID 63578835
N-(2-aminoethyl)-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-3-carboxamide
CID 119482275
N-(2-aminoethyl)-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxamide
CID 119481485

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate (CID 124619916) is methyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate is COC(=O)[C@@H]1CCN(C(=O)CN2CCCCCCC2=O)C[C@H]1C.
What is the InChIKey of methyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is NFNYQWUUBCMZRU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-13-11-19(10-8-14(13)17(22)23-2)16(21)12-18-9-6-4-3-5-7-15(18)20/h13-14H,3-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of methyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate?
methyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-methyl-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 124619916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).