ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate

C14H19N3O4 — CID 62182448

IUPACethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C14H19N3O4/c1-2-21-14(18)13-4-3-7-16(13)9-10-8-11(17(19)20)5-6-12(10)15/h5-6,8,13H,2-4,7,9,15H2,1H3
InChIKeyFBFXSRZGIQCLFA-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.70
Rot. Bonds5

About ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate

ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 62182448) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID62182448
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Nameethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C14H19N3O4/c1-2-21-14(18)13-4-3-7-16(13)9-10-8-11(17(19)20)5-6-12(10)15/h5-6,8,13H,2-4,7,9,15H2,1H3
InChIKeyFBFXSRZGIQCLFA-UHFFFAOYSA-N
XLogP1.70
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 62028737
ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 79556178
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-nitroaniline
CID 102728151
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 43169162
3-[1-[(2-amino-5-nitrophenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62478851
methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115536949
ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 62013058
4-[(2-amino-5-nitrophenyl)methyl]morpholine-3-carboxamide
CID 83095659
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
CID 2838050
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
1-[(2-amino-5-nitrophenyl)methyl]piperidin-3-ol
CID 62208090
2-[(2,4-dimethylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62332198

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate (CID 62182448) is ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1Cc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is FBFXSRZGIQCLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-2-21-14(18)13-4-3-7-16(13)9-10-8-11(17(19)20)5-6-12(10)15/h5-6,8,13H,2-4,7,9,15H2,1H3.
What are the key properties of ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62182448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).