[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

C22H27ClN2O4 — CID 27361095

IUPAC[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@H](C)C(=O)Nc1ccccc1Cl)(C3)C2
InChIInChI=1S/C22H27ClN2O4/c1-13(19(27)24-18-6-4-3-5-17(18)23)29-20(28)21-8-15-7-16(9-21)11-22(10-15,12-21)25-14(2)26/h3-6,13,15-16H,7-12H2,1-2H3,(H,24,27)(H,25,26)/t13-,15-,16+,21?,22?/m1/s1
InChIKeyDYHNPOTYULCDLH-CLKFMRDTSA-N
MW418.92 g/mol
LogP3.69
Rot. Bonds5

About [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate (PubChem CID 27361095) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
PubChem CID27361095
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
SMILESCC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@H](C)C(=O)Nc1ccccc1Cl)(C3)C2
InChIInChI=1S/C22H27ClN2O4/c1-13(19(27)24-18-6-4-3-5-17(18)23)29-20(28)21-8-15-7-16(9-21)11-22(10-15,12-21)25-14(2)26/h3-6,13,15-16H,7-12H2,1-2H3,(H,24,27)(H,25,26)/t13-,15-,16+,21?,22?/m1/s1
InChIKeyDYHNPOTYULCDLH-CLKFMRDTSA-N
XLogP3.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate with MolForge

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Related Compounds

[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 25337612
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 27361133
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 42901596
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448009
(2-oxo-1,2-diphenylethyl) 3-acetamidoadamantane-1-carboxylate
CID 4028003
[(1R)-2-oxo-1,2-diphenylethyl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 25337929
[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate
CID 25376912
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 55417583
[1-(2-chloroanilino)-1-oxopropan-2-yl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 55421281
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-acetamidoadamantane-1-carboxylate
CID 55328379
(5S,7S)-3-acetamido-N-[(2,3-dichlorophenyl)methyl]-N-methyladamantane-1-carboxamide
CID 98301308
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448001

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The IUPAC name of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate (CID 27361095) is [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate.
What is the SMILES notation for [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The canonical SMILES for [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate is CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)O[C@H](C)C(=O)Nc1ccccc1Cl)(C3)C2.
What is the InChIKey of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
The InChIKey is DYHNPOTYULCDLH-CLKFMRDTSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-13(19(27)24-18-6-4-3-5-17(18)23)29-20(28)21-8-15-7-16(9-21)11-22(10-15,12-21)25-14(2)26/h3-6,13,15-16H,7-12H2,1-2H3,(H,24,27)(H,25,26)/t13-,15-,16+,21?,22?/m1/s1.
What are the key properties of [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate?
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate has a molecular weight of 418.92 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate is sourced from PubChem (CID 27361095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).