methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate

C17H21ClN4O6 — CID 126611110

IUPACmethyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)[C@@H]2CN(c3ccc([N+](=O)[O-])c(Cl)c3)[C@@H](C)O2)CC1
InChIInChI=1S/C17H21ClN4O6/c1-11-21(12-3-4-14(22(25)26)13(18)9-12)10-15(28-11)16(23)19-5-7-20(8-6-19)17(24)27-2/h3-4,9,11,15H,5-8,10H2,1-2H3/t11-,15+/m1/s1
InChIKeyNTAIZMMKUVLHMP-ABAIWWIYSA-N
MW412.83 g/mol
LogP1.71
Rot. Bonds3

About methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate

methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate (PubChem CID 126611110) has the molecular formula C17H21ClN4O6 and a molecular weight of 412.83 g/mol. Its IUPAC name is methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
PubChem CID126611110
Molecular FormulaC17H21ClN4O6
Molecular Weight412.83 g/mol
Exact Mass412.11
IUPAC Namemethyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)[C@@H]2CN(c3ccc([N+](=O)[O-])c(Cl)c3)[C@@H](C)O2)CC1
InChIInChI=1S/C17H21ClN4O6/c1-11-21(12-3-4-14(22(25)26)13(18)9-12)10-15(28-11)16(23)19-5-7-20(8-6-19)17(24)27-2/h3-4,9,11,15H,5-8,10H2,1-2H3/t11-,15+/m1/s1
InChIKeyNTAIZMMKUVLHMP-ABAIWWIYSA-N
XLogP1.71
TPSA105.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-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

[3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 159580602
methyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611094
methyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 141470354
N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600224
(2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600252
(3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine
CID 169450917
N-[5-[(2S)-1-(3-chloro-4-nitrophenyl)pyrrolidin-2-yl]-1H-pyrrol-2-yl]acetamide
CID 59654084
methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone
CID 142724024
(3-chloro-4-nitrophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900747
methyl 3-[(3-chloro-5-nitro-2-pyridinyl)amino]azetidine-1-carboxylate
CID 133385700
(3-chloro-4-nitrophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 97329067

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate (CID 126611110) is methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)[C@@H]2CN(c3ccc([N+](=O)[O-])c(Cl)c3)[C@@H](C)O2)CC1.
What is the InChIKey of methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate?
The InChIKey is NTAIZMMKUVLHMP-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H21ClN4O6/c1-11-21(12-3-4-14(22(25)26)13(18)9-12)10-15(28-11)16(23)19-5-7-20(8-6-19)17(24)27-2/h3-4,9,11,15H,5-8,10H2,1-2H3/t11-,15+/m1/s1.
What are the key properties of methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate?
methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate has a molecular weight of 412.83 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 126611110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).