methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate

C17H26N2O3 — CID 110365670

IUPACmethyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C17H26N2O3/c1-22-16(21)19-4-2-18(3-5-19)15(20)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,2-11H2,1H3
InChIKeyJFTMEJPQKKWZIK-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.11
Rot. Bonds1

About methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate

methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate (PubChem CID 110365670) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate
PubChem CID110365670
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namemethyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C17H26N2O3/c1-22-16(21)19-4-2-18(3-5-19)15(20)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,2-11H2,1H3
InChIKeyJFTMEJPQKKWZIK-UHFFFAOYSA-N
XLogP2.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108536861
(4-methylpiperazin-1-yl)-[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 7471137
1-adamantyl(azepan-1-yl)methanone
CID 2838808
phenyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate
CID 51294878
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one
CID 108570247
4-(adamantane-1-carbonyl)-N-propylpiperazine-1-carboxamide
CID 51074621
[4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 98129534
1-adamantyl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4205495
1-adamantyl(piperazin-1-yl)methanone;hydrochloride
CID 17233942
1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone
CID 19387509
1-adamantyl-(4-propan-2-yloxypiperidin-1-yl)methanone
CID 110725415
1-adamantyl-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 110722452

Frequently Asked Questions

What is the IUPAC name of methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate (CID 110365670) is methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate?
The InChIKey is JFTMEJPQKKWZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-22-16(21)19-4-2-18(3-5-19)15(20)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,2-11H2,1H3.
What are the key properties of methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate?
methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 110365670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).