methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate

C15H19ClN2O5 — CID 133388917

IUPACmethyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
SMILESCOCC1CCCN(c2cc(Cl)c(C(=O)OC)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19ClN2O5/c1-22-9-10-4-3-5-17(8-10)13-7-12(16)11(15(19)23-2)6-14(13)18(20)21/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyDDXOIQREGDOBSM-UHFFFAOYSA-N
MW342.78 g/mol
LogP2.90
Rot. Bonds5

About methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate

methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate (PubChem CID 133388917) has the molecular formula C15H19ClN2O5 and a molecular weight of 342.78 g/mol. Its IUPAC name is methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
PubChem CID133388917
Molecular FormulaC15H19ClN2O5
Molecular Weight342.78 g/mol
Exact Mass342.10
IUPAC Namemethyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
SMILESCOCC1CCCN(c2cc(Cl)c(C(=O)OC)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H19ClN2O5/c1-22-9-10-4-3-5-17(8-10)13-7-12(16)11(15(19)23-2)6-14(13)18(20)21/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyDDXOIQREGDOBSM-UHFFFAOYSA-N
XLogP2.90
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 52.90
H-Bond Donors ≤ 50
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 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
CID 133389042
methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
CID 133368445
methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate
CID 133394172
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
methyl 2-chloro-5-nitro-4-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]benzoate
CID 133450812
methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate
CID 133388554
methyl 5-(3-aminopiperidin-1-yl)-2-fluoro-4-nitrobenzoate
CID 104699761
methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate
CID 133388764
methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate
CID 133394494
methyl 4-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-2-chloro-5-nitrobenzoate
CID 133394020
methyl 2-chloro-4-[4-(2-fluoroanilino)piperidin-1-yl]-5-nitrobenzoate
CID 133394504
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate?
The IUPAC name of methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate (CID 133388917) is methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate?
The canonical SMILES for methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate is COCC1CCCN(c2cc(Cl)c(C(=O)OC)cc2[N+](=O)[O-])C1.
What is the InChIKey of methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate?
The InChIKey is DDXOIQREGDOBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O5/c1-22-9-10-4-3-5-17(8-10)13-7-12(16)11(15(19)23-2)6-14(13)18(20)21/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate?
methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate has a molecular weight of 342.78 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate is sourced from PubChem (CID 133388917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).