ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate

C13H17N3O4 — CID 155709067

IUPACethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-2-20-13(17)9-3-4-11(12(7-9)16(18)19)15-10-5-6-14-8-10/h3-4,7,10,14-15H,2,5-6,8H2,1H3
InChIKeyRATVPEGXGMBVHP-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.55
Rot. Bonds5

About ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate

ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate (PubChem CID 155709067) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
PubChem CID155709067
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Nameethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CCNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O4/c1-2-20-13(17)9-3-4-11(12(7-9)16(18)19)15-10-5-6-14-8-10/h3-4,7,10,14-15H,2,5-6,8H2,1H3
InChIKeyRATVPEGXGMBVHP-UHFFFAOYSA-N
XLogP1.55
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethane;ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate
CID 155709066
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
N-(4-iodo-2-nitrophenyl)pyrrolidin-3-amine
CID 66081891
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55068272
N,N-dimethyl-3-nitro-4-(piperidin-4-ylamino)benzamide
CID 82993215
(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 46675118
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649901
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate?
The IUPAC name of ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate (CID 155709067) is ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate.
What is the SMILES notation for ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate?
The canonical SMILES for ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate is CCOC(=O)c1ccc(NC2CCNC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate?
The InChIKey is RATVPEGXGMBVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-20-13(17)9-3-4-11(12(7-9)16(18)19)15-10-5-6-14-8-10/h3-4,7,10,14-15H,2,5-6,8H2,1H3.
What are the key properties of ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate?
ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate has a molecular weight of 279.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-4-(pyrrolidin-3-ylamino)benzoate is sourced from PubChem (CID 155709067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).