[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate

C22H27NO5 — CID 4694019

IUPAC[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H27NO5/c1-27-20(25)18-4-2-14(3-5-18)12-23-19(24)13-28-21(26)22-9-15-6-16(10-22)8-17(7-15)11-22/h2-5,15-17H,6-13H2,1H3,(H,23,24)
InChIKeyIOMFEMNCKLTLFE-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.85
Rot. Bonds6

About [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate

[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 4694019) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID4694019
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H27NO5/c1-27-20(25)18-4-2-14(3-5-18)12-23-19(24)13-28-21(26)22-9-15-6-16(10-22)8-17(7-15)11-22/h2-5,15-17H,6-13H2,1H3,(H,23,24)
InChIKeyIOMFEMNCKLTLFE-UHFFFAOYSA-N
XLogP2.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate (CID 4694019) is [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate is COC(=O)c1ccc(CNC(=O)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is IOMFEMNCKLTLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-27-20(25)18-4-2-14(3-5-18)12-23-19(24)13-28-21(26)22-9-15-6-16(10-22)8-17(7-15)11-22/h2-5,15-17H,6-13H2,1H3,(H,23,24).
What are the key properties of [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 4694019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).