[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

C20H21N3O7 — CID 7684953

IUPAC[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O7/c1-12(13-4-7-17-18(8-13)30-11-29-17)21-19(24)10-28-20(25)15-9-14(23(26)27)5-6-16(15)22(2)3/h4-9,12H,10-11H2,1-3H3,(H,21,24)/t12-/m1/s1
InChIKeyOUODABUWSVAVFL-GFCCVEGCSA-N
MW415.40 g/mol
LogP2.42
Rot. Bonds7

About [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate

[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (PubChem CID 7684953) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
PubChem CID7684953
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC Name[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
SMILESC[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21N3O7/c1-12(13-4-7-17-18(8-13)30-11-29-17)21-19(24)10-28-20(25)15-9-14(23(26)27)5-6-16(15)22(2)3/h4-9,12H,10-11H2,1-3H3,(H,21,24)/t12-/m1/s1
InChIKeyOUODABUWSVAVFL-GFCCVEGCSA-N
XLogP2.42
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1,3-benzodioxol-5-yl)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-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684561
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569452
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760854
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 16523677
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684676
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554668
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725533
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684927
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524537

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The IUPAC name of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate (CID 7684953) is [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is C[C@@H](NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1N(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
The InChIKey is OUODABUWSVAVFL-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-12(13-4-7-17-18(8-13)30-11-29-17)21-19(24)10-28-20(25)15-9-14(23(26)27)5-6-16(15)22(2)3/h4-9,12H,10-11H2,1-3H3,(H,21,24)/t12-/m1/s1.
What are the key properties of [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate?
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate has a molecular weight of 415.40 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7684953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).