[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate

C21H26N2O4 — CID 4024964

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)NCc1ccccc1
InChIInChI=1S/C21H26N2O4/c24-18(23-20(26)22-12-14-4-2-1-3-5-14)13-27-19(25)21-9-15-6-16(10-21)8-17(7-15)11-21/h1-5,15-17H,6-13H2,(H2,22,23,24,26)
InChIKeyFXJCRJBDUQOKRJ-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.77
Rot. Bonds5

About [2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate

[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4024964) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4024964
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)NCc1ccccc1
InChIInChI=1S/C21H26N2O4/c24-18(23-20(26)22-12-14-4-2-1-3-5-14)13-27-19(25)21-9-15-6-16(10-21)8-17(7-15)11-21/h1-5,15-17H,6-13H2,(H2,22,23,24,26)
InChIKeyFXJCRJBDUQOKRJ-UHFFFAOYSA-N
XLogP2.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190632
[2-(methylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4310551
[2-(carbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4534845
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446
[2-(naphthalen-1-ylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7867122
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-phenylacetate
CID 7874624
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98431869
[2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 5008790
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-phenyladamantane-1-carboxylate
CID 9408244
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-ethoxyacetate
CID 2563950
2-O-[2-(benzylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506533
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] adamantane-1-carboxylate
CID 7514436

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate (CID 4024964) is [2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is FXJCRJBDUQOKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-18(23-20(26)22-12-14-4-2-1-3-5-14)13-27-19(25)21-9-15-6-16(10-21)8-17(7-15)11-21/h1-5,15-17H,6-13H2,(H2,22,23,24,26).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4024964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).