methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate

C13H15ClN2O4 — CID 43648298

IUPACmethyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15ClN2O4/c1-20-13(17)11-3-2-6-15(11)8-9-4-5-10(14)12(7-9)16(18)19/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyMBJZACSJJIYZTJ-UHFFFAOYSA-N
MW298.73 g/mol
LogP2.39
Rot. Bonds4

About methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate

methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 43648298) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID43648298
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Namemethyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15ClN2O4/c1-20-13(17)11-3-2-6-15(11)8-9-4-5-10(14)12(7-9)16(18)19/h4-5,7,11H,2-3,6,8H2,1H3
InChIKeyMBJZACSJJIYZTJ-UHFFFAOYSA-N
XLogP2.39
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 52.39
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

methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
(2R)-1-[(3-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038429
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 62028427
[1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 113335455
methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115536949
[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methanol
CID 61406447
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62027656
[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634418
methyl 1-[(4-ethylphenyl)methyl]piperidine-2-carboxylate
CID 78992339
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate (CID 43648298) is methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is MBJZACSJJIYZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-20-13(17)11-3-2-6-15(11)8-9-4-5-10(14)12(7-9)16(18)19/h4-5,7,11H,2-3,6,8H2,1H3.
What are the key properties of methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate?
methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 298.73 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 43648298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).