methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride

C12H14Cl2N2O5 — CID 53410464

IUPACmethyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(Oc2ccc(Cl)cc2[N+](=O)[O-])CN1.Cl
InChIInChI=1S/C12H13ClN2O5.ClH/c1-19-12(16)9-5-8(6-14-9)20-11-3-2-7(13)4-10(11)15(17)18;/h2-4,8-9,14H,5-6H2,1H3;1H
InChIKeyXPGFLTLETWVTOY-UHFFFAOYSA-N
MW337.16 g/mol
LogP1.95
Rot. Bonds4

About methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride

methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 53410464) has the molecular formula C12H14Cl2N2O5 and a molecular weight of 337.16 g/mol. Its IUPAC name is methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride
PubChem CID53410464
Molecular FormulaC12H14Cl2N2O5
Molecular Weight337.16 g/mol
Exact Mass336.03
IUPAC Namemethyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(Oc2ccc(Cl)cc2[N+](=O)[O-])CN1.Cl
InChIInChI=1S/C12H13ClN2O5.ClH/c1-19-12(16)9-5-8(6-14-9)20-11-3-2-7(13)4-10(11)15(17)18;/h2-4,8-9,14H,5-6H2,1H3;1H
InChIKeyXPGFLTLETWVTOY-UHFFFAOYSA-N
XLogP1.95
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 51.95
H-Bond Donors ≤ 51
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

methyl (2S,4R)-4-[2-nitro-4-(trifluoromethyl)phenoxy]pyrrolidine-2-carboxylate;hydrochloride
CID 126969482
methyl (2S)-4-(2,4-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 45075591
methyl (2R,4R)-4-(2,5-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 98006332
methyl (2S,4S)-4-(2-tert-butyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 56831403
methyl (2S,4S)-4-(2-chloro-4-methylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831381
methyl (2R,4R)-4-(2-benzyl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 98006510
methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831375
methyl (2S,4R)-4-(2,4-difluorophenoxy)pyrrolidine-2-carboxylate
CID 24902875
methyl 4-(2-chloro-5-methylphenoxy)pyrrolidine-2-carboxylate
CID 53410391
methyl (2S)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylate
CID 45075626
methyl 4-(2,3-dichlorophenoxy)pyrrolidine-2-carboxylate
CID 53410341
methyl (2S)-4-(4-fluoro-2-methylphenoxy)pyrrolidine-2-carboxylate
CID 45075630

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride (CID 53410464) is methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride is COC(=O)C1CC(Oc2ccc(Cl)cc2[N+](=O)[O-])CN1.Cl.
What is the InChIKey of methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is XPGFLTLETWVTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5.ClH/c1-19-12(16)9-5-8(6-14-9)20-11-3-2-7(13)4-10(11)15(17)18;/h2-4,8-9,14H,5-6H2,1H3;1H.
What are the key properties of methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride?
methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 337.16 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-2-nitrophenoxy)pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 53410464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).