[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

C23H31N3O5 — CID 7684676

IUPAC[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3O5/c1-14(23-10-15-6-16(11-23)8-17(7-15)12-23)24-21(27)13-31-22(28)19-9-18(26(29)30)4-5-20(19)25(2)3/h4-5,9,14-17H,6-8,10-13H2,1-3H3,(H,24,27)/t14-,15?,16?,17?,23?/m1/s1
InChIKeyHDNPVGJFDDJFMF-KWJFTMPMSA-N
MW429.52 g/mol
LogP3.54
Rot. Bonds7

About [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 7684676) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID7684676
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H31N3O5/c1-14(23-10-15-6-16(11-23)8-17(7-15)12-23)24-21(27)13-31-22(28)19-9-18(26(29)30)4-5-20(19)25(2)3/h4-5,9,14-17H,6-8,10-13H2,1-3H3,(H,24,27)/t14-,15?,16?,17?,23?/m1/s1
InChIKeyHDNPVGJFDDJFMF-KWJFTMPMSA-N
XLogP3.54
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 5-nitro-2-phenylsulfanylbenzoate
CID 3662555
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7471523
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781483
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684561
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7502158
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684953
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540227
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796052
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684824
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684669
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7229133
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 11913267

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (CID 7684676) is [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is C[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is HDNPVGJFDDJFMF-KWJFTMPMSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-14(23-10-15-6-16(11-23)8-17(7-15)12-23)24-21(27)13-31-22(28)19-9-18(26(29)30)4-5-20(19)25(2)3/h4-5,9,14-17H,6-8,10-13H2,1-3H3,(H,24,27)/t14-,15?,16?,17?,23?/m1/s1.
What are the key properties of [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 429.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7684676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).