dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate

C21H21N3O7 — CID 2946986

IUPACdimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1
InChIInChI=1S/C21H21N3O7/c1-30-20(26)14-9-15(21(27)31-2)11-16(10-14)22-19(25)13-5-6-17(18(12-13)24(28)29)23-7-3-4-8-23/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,22,25)
InChIKeySZKQPTYUUMJYOR-UHFFFAOYSA-N
MW427.41 g/mol
LogP3.02
Rot. Bonds6

About dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate (PubChem CID 2946986) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
PubChem CID2946986
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Namedimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1
InChIInChI=1S/C21H21N3O7/c1-30-20(26)14-9-15(21(27)31-2)11-16(10-14)22-19(25)13-5-6-17(18(12-13)24(28)29)23-7-3-4-8-23/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,22,25)
InChIKeySZKQPTYUUMJYOR-UHFFFAOYSA-N
XLogP3.02
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(3,5-dimethoxyphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7409582
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
methyl 4-morpholin-4-yl-3-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzoate
CID 17336608
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
(4-methoxycarbonylphenyl) 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3874786
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 39862343
N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 23098632

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate (CID 2946986) is dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is SZKQPTYUUMJYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-30-20(26)14-9-15(21(27)31-2)11-16(10-14)22-19(25)13-5-6-17(18(12-13)24(28)29)23-7-3-4-8-23/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,22,25).
What are the key properties of dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 427.41 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2946986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).