[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate

C22H27NO4 — CID 7514363

IUPAC[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H27NO4/c1-13(24)18-3-5-19(6-4-18)23-20(25)14(2)27-21(26)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,14-17H,7-12H2,1-2H3,(H,23,25)/t14-,15?,16?,17?,22?/m0/s1
InChIKeyJJHWTDWSTXKDJN-HIGJEIRPSA-N
MW369.46 g/mol
LogP3.98
Rot. Bonds5

About [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate (PubChem CID 7514363) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
PubChem CID7514363
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H27NO4/c1-13(24)18-3-5-19(6-4-18)23-20(25)14(2)27-21(26)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,14-17H,7-12H2,1-2H3,(H,23,25)/t14-,15?,16?,17?,22?/m0/s1
InChIKeyJJHWTDWSTXKDJN-HIGJEIRPSA-N
XLogP3.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873763
[1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
CID 55372419
N-(4-acetylphenyl)adamantane-1-carboxamide
CID 2836424
(2S)-N-(4-acetylphenyl)-2-(1-adamantylmethylamino)propanamide
CID 8512129
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448001
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888685
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 25337612
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843907
(4-acetamidophenyl) adamantane-1-carboxylate
CID 51152656
[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate
CID 25376912
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl]-(1-adamantylmethyl)azanium
CID 8512132
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 55417583

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate (CID 7514363) is [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate is CC(=O)c1ccc(NC(=O)[C@H](C)OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
The InChIKey is JJHWTDWSTXKDJN-HIGJEIRPSA-N. The full InChI is InChI=1S/C22H27NO4/c1-13(24)18-3-5-19(6-4-18)23-20(25)14(2)27-21(26)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,14-17H,7-12H2,1-2H3,(H,23,25)/t14-,15?,16?,17?,22?/m0/s1.
What are the key properties of [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 7514363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).