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

C14H17ClN2O4 — CID 79556178

IUPACethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O4/c1-2-21-14(18)13-4-3-7-16(13)9-10-8-11(15)5-6-12(10)17(19)20/h5-6,8,13H,2-4,7,9H2,1H3
InChIKeySLILHNCLFTWNOD-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.78
Rot. Bonds5

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

ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 79556178) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID79556178
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Nameethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN2O4/c1-2-21-14(18)13-4-3-7-16(13)9-10-8-11(15)5-6-12(10)17(19)20/h5-6,8,13H,2-4,7,9H2,1H3
InChIKeySLILHNCLFTWNOD-UHFFFAOYSA-N
XLogP2.78
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
ethyl 1-[(2-amino-5-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62182448
1-[(5-chloro-2-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 2846133
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62027656
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
ethyl 1-[(5-nitrofuran-2-yl)methyl]pyrrolidine-2-carboxylate
CID 62028737
ethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate
CID 2845776
1-[1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119928451
ethyl (2R)-1-[(2,5-difluorophenyl)methyl]piperidine-2-carboxylate
CID 6938215
ethyl 1-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 62013058
1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
CID 79580067
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate (CID 79556178) is ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is SLILHNCLFTWNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-2-21-14(18)13-4-3-7-16(13)9-10-8-11(15)5-6-12(10)17(19)20/h5-6,8,13H,2-4,7,9H2,1H3.
What are the key properties of ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 312.75 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 79556178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).