ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate

C14H17ClN2O4 — CID 133387086

IUPACethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C14H17ClN2O4/c1-3-21-13(18)14(2)6-7-16(9-14)12-5-4-10(17(19)20)8-11(12)15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyBXWYEHYESWQXNY-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.03
Rot. Bonds4

About ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate

ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate (PubChem CID 133387086) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate
PubChem CID133387086
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Nameethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C14H17ClN2O4/c1-3-21-13(18)14(2)6-7-16(9-14)12-5-4-10(17(19)20)8-11(12)15/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyBXWYEHYESWQXNY-UHFFFAOYSA-N
XLogP3.03
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
ethyl 3-methyl-1-(8-nitroisoquinolin-5-yl)pyrrolidine-3-carboxylate
CID 133387201
1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343728
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
[7-(2-chloro-4-nitrophenyl)-7-azaspiro[3.5]nonan-2-yl] carbamate
CID 158320699
1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63749008
1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977719
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
3-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 47091000
diethyl 1-methyl-6-nitro-2-oxo-3H-quinoline-4,4-dicarboxylate
CID 44518076
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate (CID 133387086) is ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate is CCOC(=O)C1(C)CCN(c2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate?
The InChIKey is BXWYEHYESWQXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-3-21-13(18)14(2)6-7-16(9-14)12-5-4-10(17(19)20)8-11(12)15/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate?
ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate has a molecular weight of 312.75 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 133387086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).