[2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C18H25Cl2NO3 — CID 9454539

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)CC1(Cl)Cl
InChIInChI=1S/C18H25Cl2NO3/c1-16(9-18(16,19)20)15(23)24-8-14(22)21-10-17-5-11-2-12(6-17)4-13(3-11)7-17/h11-13H,2-10H2,1H3,(H,21,22)/t11?,12?,13?,16-,17?/m1/s1
InChIKeyDILZEXSCWUWZGK-XPSVCEGCSA-N
MW374.31 g/mol
LogP3.45
Rot. Bonds5

About [2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 9454539) has the molecular formula C18H25Cl2NO3 and a molecular weight of 374.31 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID9454539
Molecular FormulaC18H25Cl2NO3
Molecular Weight374.31 g/mol
Exact Mass373.12
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)CC1(Cl)Cl
InChIInChI=1S/C18H25Cl2NO3/c1-16(9-18(16,19)20)15(23)24-8-14(22)21-10-17-5-11-2-12(6-17)4-13(3-11)7-17/h11-13H,2-10H2,1H3,(H,21,22)/t11?,12?,13?,16-,17?/m1/s1
InChIKeyDILZEXSCWUWZGK-XPSVCEGCSA-N
XLogP3.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319053
N-(1-adamantylmethyl)-2-(3-chloro-1-adamantyl)acetamide
CID 15998261
[2-(benzylamino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2389027
[2-(benzylamino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 3634157
[2-oxo-2-(propylcarbamoylamino)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619024
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735075
[2-(1-adamantylmethylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 7478107
[2-(1-adamantylmethylamino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833521
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454480
2-[2-[2-[4-(1-adamantylmethylamino)-4-oxobutanoyl]oxyethoxy]ethoxy]ethyl 4-(1-adamantylmethylamino)-4-oxobutanoate
CID 123176729
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2627415
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8658096

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 9454539) is [2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@]1(C(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)CC1(Cl)Cl.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is DILZEXSCWUWZGK-XPSVCEGCSA-N. The full InChI is InChI=1S/C18H25Cl2NO3/c1-16(9-18(16,19)20)15(23)24-8-14(22)21-10-17-5-11-2-12(6-17)4-13(3-11)7-17/h11-13H,2-10H2,1H3,(H,21,22)/t11?,12?,13?,16-,17?/m1/s1.
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 374.31 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9454539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).