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

C21H27NO4 — CID 8519609

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H27NO4/c1-12(20(23)22-17-5-3-4-6-18(17)25-2)26-21(24)19-15-8-13-7-14(10-15)11-16(19)9-13/h3-6,12-16,19H,7-11H2,1-2H3,(H,22,23)/t12-,13?,14?,15?,16?,19?/m0/s1
InChIKeyNTFRGPXTALSZDA-CYFGEWFFSA-N
MW357.45 g/mol
LogP3.64
Rot. Bonds5

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

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate (PubChem CID 8519609) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
PubChem CID8519609
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H27NO4/c1-12(20(23)22-17-5-3-4-6-18(17)25-2)26-21(24)19-15-8-13-7-14(10-15)11-16(19)9-13/h3-6,12-16,19H,7-11H2,1-2H3,(H,22,23)/t12-,13?,14?,15?,16?,19?/m0/s1
InChIKeyNTFRGPXTALSZDA-CYFGEWFFSA-N
XLogP3.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695474
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187116
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] adamantane-2-carboxylate
CID 55372437
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 2627789
(2R)-2-(1-adamantylamino)-N-(2-methoxyphenyl)propanamide
CID 9358506
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544969
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 7833581
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2627422
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7478119
1-[1-(1-adamantyl)ethyl]-3-(2-methoxyphenyl)urea
CID 108866526
(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate (CID 8519609) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate is COc1ccccc1NC(=O)[C@H](C)OC(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate?
The InChIKey is NTFRGPXTALSZDA-CYFGEWFFSA-N. The full InChI is InChI=1S/C21H27NO4/c1-12(20(23)22-17-5-3-4-6-18(17)25-2)26-21(24)19-15-8-13-7-14(10-15)11-16(19)9-13/h3-6,12-16,19H,7-11H2,1-2H3,(H,22,23)/t12-,13?,14?,15?,16?,19?/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] adamantane-2-carboxylate is sourced from PubChem (CID 8519609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).