[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate

C22H28ClNO3 — CID 7843907

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C22H28ClNO3/c1-3-15-4-6-18(7-5-15)24-19(25)14(2)27-20(26)21-9-16-8-17(10-21)12-22(23,11-16)13-21/h4-7,14,16-17H,3,8-13H2,1-2H3,(H,24,25)/t14-,16-,17+,21?,22?/m0/s1
InChIKeyGJOVIPHFJVSETK-CQRYTEQLSA-N
MW389.92 g/mol
LogP4.70
Rot. Bonds5

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 7843907) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
PubChem CID7843907
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1
InChIInChI=1S/C22H28ClNO3/c1-3-15-4-6-18(7-5-15)24-19(25)14(2)27-20(26)21-9-16-8-17(10-21)12-22(23,11-16)13-21/h4-7,14,16-17H,3,8-13H2,1-2H3,(H,24,25)/t14-,16-,17+,21?,22?/m0/s1
InChIKeyGJOVIPHFJVSETK-CQRYTEQLSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate with MolForge

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448001
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-chloroadamantane-1-carboxylate
CID 3451101
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 21014081
[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
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873763
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514363
[(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 26057888
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 21014078
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 25337612
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9271041
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7873769

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate (CID 7843907) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate is CCc1ccc(NC(=O)[C@H](C)OC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?
The InChIKey is GJOVIPHFJVSETK-CQRYTEQLSA-N. The full InChI is InChI=1S/C22H28ClNO3/c1-3-15-4-6-18(7-5-15)24-19(25)14(2)27-20(26)21-9-16-8-17(10-21)12-22(23,11-16)13-21/h4-7,14,16-17H,3,8-13H2,1-2H3,(H,24,25)/t14-,16-,17+,21?,22?/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 389.92 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 7843907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).