ethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate

C21H33N3O4 — CID 18120695

IUPACethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H33N3O4/c1-2-28-20(27)24-5-3-17(4-6-24)23-18(25)13-22-19(26)21-10-14-7-15(11-21)9-16(8-14)12-21/h14-17H,2-13H2,1H3,(H,22,26)(H,23,25)
InChIKeyBEGSFICTZSSZPQ-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.06
Rot. Bonds5

About ethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate (PubChem CID 18120695) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate
PubChem CID18120695
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nameethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H33N3O4/c1-2-28-20(27)24-5-3-17(4-6-24)23-18(25)13-22-19(26)21-10-14-7-15(11-21)9-16(8-14)12-21/h14-17H,2-13H2,1H3,(H,22,26)(H,23,25)
InChIKeyBEGSFICTZSSZPQ-UHFFFAOYSA-N
XLogP2.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate
CID 3971663
N-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]adamantane-1-carboxamide
CID 18106489
ethyl 4-(ethylcarbamoylamino)piperidine-1-carboxylate
CID 47103610
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
ethyl 4-[[2-(1,3-dioxolan-2-yl)acetyl]amino]piperidine-1-carboxylate
CID 167840317
ethyl 4-(3,3-dimethylbutanoylamino)piperidine-1-carboxylate
CID 110756025
ethyl 4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]piperidine-1-carboxylate
CID 109000410
ethyl 4-(ethylcarbamothioylamino)piperidine-1-carboxylate
CID 113218404
ethyl 4-[(3-oxo-3-piperidin-1-ylpropanoyl)amino]piperidine-1-carboxylate
CID 108942361
ethyl 4-[[(3Z)-3-amino-3-hydroxyiminopropanoyl]amino]piperidine-1-carboxylate
CID 43333243
ethyl 4-[[3-(4-methylpiperidin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108942733
ethyl 4-[(1-carbamothioylcyclopropanecarbonyl)amino]piperidine-1-carboxylate
CID 80592308

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate (CID 18120695) is ethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of ethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is BEGSFICTZSSZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-2-28-20(27)24-5-3-17(4-6-24)23-18(25)13-22-19(26)21-10-14-7-15(11-21)9-16(8-14)12-21/h14-17H,2-13H2,1H3,(H,22,26)(H,23,25).
What are the key properties of ethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 18120695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).