methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate

C20H21ClN2O6 — CID 90242947

IUPACmethyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cc2cc(OCCCl)c(C)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClN2O6/c1-12-8-13-10-17(23(26)27)15(9-14(13)11-18(12)29-7-5-21)19(24)22-6-3-4-16(22)20(25)28-2/h8-11,16H,3-7H2,1-2H3/t16-/m0/s1
InChIKeyDXZZTGVKIFSITO-INIZCTEOSA-N
MW420.85 g/mol
LogP3.45
Rot. Bonds6

About methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 90242947) has the molecular formula C20H21ClN2O6 and a molecular weight of 420.85 g/mol. Its IUPAC name is methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID90242947
Molecular FormulaC20H21ClN2O6
Molecular Weight420.85 g/mol
Exact Mass420.11
IUPAC Namemethyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cc2cc(OCCCl)c(C)cc2cc1[N+](=O)[O-]
InChIInChI=1S/C20H21ClN2O6/c1-12-8-13-10-17(23(26)27)15(9-14(13)11-18(12)29-7-5-21)19(24)22-6-3-4-16(22)20(25)28-2/h8-11,16H,3-7H2,1-2H3/t16-/m0/s1
InChIKeyDXZZTGVKIFSITO-INIZCTEOSA-N
XLogP3.45
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 161119246
methyl 1-(3-methyl-2-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 43409915
methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212
4-butoxy-5-methoxy-2-nitrobenzoic acid;methyl (2S,4S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypiperidine-2-carboxylate
CID 159026122
methyl 1-[4-[5-[4-(3-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]-2,2,4,4-tetramethylpentoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carboxylate
CID 144894216
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(methoxymethoxy)-5-methyl-2-nitrophenyl]methanone
CID 88530602
methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate
CID 11100298
methyl 1-(5-amino-2,4-dimethylbenzoyl)pyrrolidine-2-carboxylate
CID 102705020
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
methyl (2R)-1-(5-methyl-1H-indazole-6-carbonyl)piperidine-2-carboxylate
CID 155960813
methyl (2R)-1-(3,5-dimethyl-4-nitrobenzoyl)azetidine-2-carboxylate
CID 68686344

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate (CID 90242947) is methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1cc2cc(OCCCl)c(C)cc2cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is DXZZTGVKIFSITO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21ClN2O6/c1-12-8-13-10-17(23(26)27)15(9-14(13)11-18(12)29-7-5-21)19(24)22-6-3-4-16(22)20(25)28-2/h8-11,16H,3-7H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 420.85 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[7-(2-chloroethoxy)-6-methyl-3-nitronaphthalene-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90242947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).