[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate

C22H29NO3 — CID 8519571

IUPAC[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
SMILESCCN(C(=O)[C@@H](C)OC(=O)C1C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C22H29NO3/c1-3-23(19-7-5-4-6-8-19)21(24)14(2)26-22(25)20-17-10-15-9-16(12-17)13-18(20)11-15/h4-8,14-18,20H,3,9-13H2,1-2H3/t14-,15?,16?,17?,18?,20?/m1/s1
InChIKeyLEFZYJOFXWFBCH-UABJAZSOSA-N
MW355.48 g/mol
LogP4.04
Rot. Bonds5

About [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate

[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate (PubChem CID 8519571) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
PubChem CID8519571
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
SMILESCCN(C(=O)[C@@H](C)OC(=O)C1C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C22H29NO3/c1-3-23(19-7-5-4-6-8-19)21(24)14(2)26-22(25)20-17-10-15-9-16(12-17)13-18(20)11-15/h4-8,14-18,20H,3,9-13H2,1-2H3/t14-,15?,16?,17?,18?,20?/m1/s1
InChIKeyLEFZYJOFXWFBCH-UABJAZSOSA-N
XLogP4.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate?
The IUPAC name of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate (CID 8519571) is [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate.
What is the SMILES notation for [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate?
The canonical SMILES for [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate is CCN(C(=O)[C@@H](C)OC(=O)C1C2CC3CC(C2)CC1C3)c1ccccc1.
What is the InChIKey of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate?
The InChIKey is LEFZYJOFXWFBCH-UABJAZSOSA-N. The full InChI is InChI=1S/C22H29NO3/c1-3-23(19-7-5-4-6-8-19)21(24)14(2)26-22(25)20-17-10-15-9-16(12-17)13-18(20)11-15/h4-8,14-18,20H,3,9-13H2,1-2H3/t14-,15?,16?,17?,18?,20?/m1/s1.
What are the key properties of [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate?
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate has a molecular weight of 355.48 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate is sourced from PubChem (CID 8519571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).