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

C22H38N2O4 — CID 28959379

IUPACmethyl 1-[2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetyl]piperidine-4-carboxylate
SMILESCCCCCC(=O)N1CC[C@@H](CC(=O)N2CCC(C(=O)OC)CC2)[C@@H](CC)C1
InChIInChI=1S/C22H38N2O4/c1-4-6-7-8-20(25)24-14-11-19(17(5-2)16-24)15-21(26)23-12-9-18(10-13-23)22(27)28-3/h17-19H,4-16H2,1-3H3/t17-,19-/m0/s1
InChIKeyNESLEACASUWFRN-HKUYNNGSSA-N
MW394.56 g/mol
LogP3.24
Rot. Bonds8

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

methyl 1-[2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetyl]piperidine-4-carboxylate (PubChem CID 28959379) has the molecular formula C22H38N2O4 and a molecular weight of 394.56 g/mol. Its IUPAC name is methyl 1-[2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetyl]piperidine-4-carboxylate
PubChem CID28959379
Molecular FormulaC22H38N2O4
Molecular Weight394.56 g/mol
Exact Mass394.28
IUPAC Namemethyl 1-[2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetyl]piperidine-4-carboxylate
SMILESCCCCCC(=O)N1CC[C@@H](CC(=O)N2CCC(C(=O)OC)CC2)[C@@H](CC)C1
InChIInChI=1S/C22H38N2O4/c1-4-6-7-8-20(25)24-14-11-19(17(5-2)16-24)15-21(26)23-12-9-18(10-13-23)22(27)28-3/h17-19H,4-16H2,1-3H3/t17-,19-/m0/s1
InChIKeyNESLEACASUWFRN-HKUYNNGSSA-N
XLogP3.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

methyl 1-heptanoylpiperidine-4-carboxylate
CID 43423316
methyl 1-(5-hydroxypentanoyl)piperidine-4-carboxylate
CID 79199255
methyl 1-octadecanoylpiperidine-3-carboxylate
CID 108731341
2-(3-ethyl-1-hexanoylpiperidin-4-yl)-N-prop-2-enylacetamide
CID 78522758
butyl 1-octanoylpiperidine-4-carboxylate
CID 91728400
methyl 2-(1-hexanoylpiperidin-4-yl)acetate
CID 94830715
methyl 1-propanoylpiperidine-4-carboxylate
CID 4777957
methyl 1-[2-[(3S,4S)-3-ethyl-1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]acetyl]piperidine-4-carboxylate
CID 162813466
2-(3-ethyl-1-hexanoylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 74693756
1-(3-ethyl-4-hydroxypiperidin-1-yl)pentan-1-one
CID 114509873
2-(3-ethyl-1-hexanoylpiperidin-4-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 78524240
1-(4-amino-3-methylpiperidin-1-yl)octan-1-one
CID 79880598

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetyl]piperidine-4-carboxylate (CID 28959379) is methyl 1-[2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetyl]piperidine-4-carboxylate is CCCCCC(=O)N1CC[C@@H](CC(=O)N2CCC(C(=O)OC)CC2)[C@@H](CC)C1.
What is the InChIKey of methyl 1-[2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is NESLEACASUWFRN-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H38N2O4/c1-4-6-7-8-20(25)24-14-11-19(17(5-2)16-24)15-21(26)23-12-9-18(10-13-23)22(27)28-3/h17-19H,4-16H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of methyl 1-[2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 394.56 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3R,4S)-3-ethyl-1-hexanoylpiperidin-4-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 28959379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).