[1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate

C20H24ClNO4 — CID 155811967

IUPAC[1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESO=C(OC(CO)C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO4/c21-16-3-1-15(2-4-16)19(25)26-17(11-23)18(24)22-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14,17,23H,5-11H2,(H,22,24)
InChIKeyMMLBPUQTTRGKPQ-UHFFFAOYSA-N
MW377.87 g/mol
LogP2.94
Rot. Bonds5

About [1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate

[1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate (PubChem CID 155811967) has the molecular formula C20H24ClNO4 and a molecular weight of 377.87 g/mol. Its IUPAC name is [1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate
PubChem CID155811967
Molecular FormulaC20H24ClNO4
Molecular Weight377.87 g/mol
Exact Mass377.14
IUPAC Name[1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate
SMILESO=C(OC(CO)C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO4/c21-16-3-1-15(2-4-16)19(25)26-17(11-23)18(24)22-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14,17,23H,5-11H2,(H,22,24)
InChIKeyMMLBPUQTTRGKPQ-UHFFFAOYSA-N
XLogP2.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-adamantyl)-4-chlorobenzamide
CID 2848134
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789451
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017601
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507732
(2S)-N-(1-adamantyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 7816486
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(1R)-1-(4-chlorophenyl)ethyl]azanium
CID 9334846
[2-(1-adamantylamino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 16521264
(2S)-N-(1-adamantyl)-2-phenoxybutanamide
CID 40579727
(2R)-N-(1-adamantyl)-2-phenoxybutanamide
CID 40584781
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 8708674
N-(1-adamantyl)-2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]acetamide
CID 9335484

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate?
The IUPAC name of [1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate (CID 155811967) is [1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate?
The canonical SMILES for [1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate is O=C(OC(CO)C(=O)NC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1.
What is the InChIKey of [1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate?
The InChIKey is MMLBPUQTTRGKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO4/c21-16-3-1-15(2-4-16)19(25)26-17(11-23)18(24)22-20-8-12-5-13(9-20)7-14(6-12)10-20/h1-4,12-14,17,23H,5-11H2,(H,22,24).
What are the key properties of [1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate?
[1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate has a molecular weight of 377.87 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantylamino)-3-hydroxy-1-oxopropan-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 155811967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).