ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate

C19H31N3O3 — CID 22110836

IUPACethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)NCC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H31N3O3/c1-2-25-18(24)22-5-3-21(4-6-22)17(23)20-13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-16H,2-13H2,1H3,(H,20,23)
InChIKeyCNMZHSGIAOLRKQ-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.69
Rot. Bonds3

About ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate

ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 22110836) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate
PubChem CID22110836
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nameethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)NCC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H31N3O3/c1-2-25-18(24)22-5-3-21(4-6-22)17(23)20-13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-16H,2-13H2,1H3,(H,20,23)
InChIKeyCNMZHSGIAOLRKQ-UHFFFAOYSA-N
XLogP2.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate
CID 3971663
N-(1-adamantylmethyl)-4-phenylpiperazine-1-carboxamide
CID 8669555
1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate
CID 129155466
[2-(1-adamantylmethylamino)-2-oxoethyl]-tert-butylazanium
CID 7071750
ethyl 4-[1-adamantylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 47013745
[2-(1-adamantylmethylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8799729
(3S)-N-(1-adamantylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 96543593
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
ethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate
CID 18120695
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid
CID 107877477
N-(1-adamantylmethyl)-2-methylpiperidine-1-carboxamide
CID 108870375
2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate
CID 515563

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate (CID 22110836) is ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)NCC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is CNMZHSGIAOLRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-2-25-18(24)22-5-3-21(4-6-22)17(23)20-13-19-10-14-7-15(11-19)9-16(8-14)12-19/h14-16H,2-13H2,1H3,(H,20,23).
What are the key properties of ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate?
ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 22110836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).