[2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

C20H23ClN2O5 — CID 7813387

IUPAC[2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23ClN2O5/c21-17-2-1-15(23(26)27)6-16(17)19(25)28-10-18(24)22-11-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14H,3-5,7-11H2,(H,22,24)
InChIKeyFQAKYGUYAZLCHA-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.74
Rot. Bonds6

About [2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

[2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (PubChem CID 7813387) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
PubChem CID7813387
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Name[2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23ClN2O5/c21-17-2-1-15(23(26)27)6-16(17)19(25)28-10-18(24)22-11-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14H,3-5,7-11H2,(H,22,24)
InChIKeyFQAKYGUYAZLCHA-UHFFFAOYSA-N
XLogP3.74
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 7509178
[2-oxo-2-(propylamino)ethyl] 2-chloro-5-nitrobenzoate
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[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
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[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
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[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631006
N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide
CID 55684901
1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8744342
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813713
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631464
2-(1-adamantyl)ethyl 2-hydroxy-5-nitrobenzoate
CID 10405286
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate (CID 7813387) is [2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1Cl)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
The InChIKey is FQAKYGUYAZLCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c21-17-2-1-15(23(26)27)6-16(17)19(25)28-10-18(24)22-11-20-7-12-3-13(8-20)5-14(4-12)9-20/h1-2,6,12-14H,3-5,7-11H2,(H,22,24).
What are the key properties of [2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate?
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate has a molecular weight of 406.87 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 7813387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).