1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate

C21H33N3O4 — CID 129155466

IUPAC1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate
SMILESCCC(=O)NCC(=O)N1CCN(C(=O)OCC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H33N3O4/c1-2-18(25)22-13-19(26)23-3-5-24(6-4-23)20(27)28-14-21-10-15-7-16(11-21)9-17(8-15)12-21/h15-17H,2-14H2,1H3,(H,22,25)
InChIKeyZZAJRAAYZUJCIL-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.01
Rot. Bonds5

About 1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate

1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate (PubChem CID 129155466) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate
PubChem CID129155466
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate
SMILESCCC(=O)NCC(=O)N1CCN(C(=O)OCC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H33N3O4/c1-2-18(25)22-13-19(26)23-3-5-24(6-4-23)20(27)28-14-21-10-15-7-16(11-21)9-17(8-15)12-21/h15-17H,2-14H2,1H3,(H,22,25)
InChIKeyZZAJRAAYZUJCIL-UHFFFAOYSA-N
XLogP2.01
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate
CID 3971663
ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate
CID 22110836
2-(1-adamantyl)-N-[2-[4-(4-methylpentanoyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 55976680
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755543
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]adamantane-1-carboxamide
CID 7964496
2-(1-adamantyl)-N-[2-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 55949962
ethyl 4-[2-(ethylsulfonylamino)acetyl]piperazine-1-carboxylate
CID 110285439
ethyl N-[1-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperidin-3-yl]carbamate
CID 55844696
2-(1-adamantyl)-N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 119485530
ethyl 4-[2-(cyclopropylcarbamoylamino)acetyl]piperazine-1-carboxylate
CID 110305640
ethyl 4-[2-(methylamino)acetyl]piperazine-1-carboxylate
CID 54773405
(3S)-1-[2-[[2-(1-adamantyl)acetyl]amino]acetyl]piperidine-3-carboxylic acid
CID 99718207

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate?
The IUPAC name of 1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate (CID 129155466) is 1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for 1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for 1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate is CCC(=O)NCC(=O)N1CCN(C(=O)OCC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate?
The InChIKey is ZZAJRAAYZUJCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-2-18(25)22-13-19(26)23-3-5-24(6-4-23)20(27)28-14-21-10-15-7-16(11-21)9-17(8-15)12-21/h15-17H,2-14H2,1H3,(H,22,25).
What are the key properties of 1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate?
1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 129155466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).