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

C20H31N3O4 — CID 3971663

IUPACethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H31N3O4/c1-2-27-19(26)23-5-3-22(4-6-23)17(24)13-21-18(25)20-10-14-7-15(11-20)9-16(8-14)12-20/h14-16H,2-13H2,1H3,(H,21,25)
InChIKeyNAWZQNBZWPSGMU-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.62
Rot. Bonds4

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

ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate (PubChem CID 3971663) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate
PubChem CID3971663
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nameethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C20H31N3O4/c1-2-27-19(26)23-5-3-22(4-6-23)17(24)13-21-18(25)20-10-14-7-15(11-20)9-16(8-14)12-20/h14-16H,2-13H2,1H3,(H,21,25)
InChIKeyNAWZQNBZWPSGMU-UHFFFAOYSA-N
XLogP1.62
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]adamantane-1-carboxamide
CID 7964496
ethyl 4-[[2-(adamantane-1-carbonylamino)acetyl]amino]piperidine-1-carboxylate
CID 18120695
1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate
CID 129155466
N-[2-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 32772042
ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate
CID 22110836
ethyl 4-[2-(cyclopropylmethylamino)acetyl]piperazine-1-carboxylate
CID 54916262
ethyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate
CID 54773405
ethyl 4-[2-(cyclopropylcarbamoylamino)acetyl]piperazine-1-carboxylate
CID 110305640
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 38910053
ethyl 4-[2-(2-methylpropylcarbamoylamino)acetyl]piperazine-1-carboxylate
CID 110625492
N-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide
CID 31328827
N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 4272952

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate (CID 3971663) is ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate?
The InChIKey is NAWZQNBZWPSGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-2-27-19(26)23-5-3-22(4-6-23)17(24)13-21-18(25)20-10-14-7-15(11-20)9-16(8-14)12-20/h14-16H,2-13H2,1H3,(H,21,25).
What are the key properties of ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 3971663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).