[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate

C21H21ClN2O6 — CID 42971500

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
SMILESCC1CCCN(C(=O)COC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H21ClN2O6/c1-14-3-2-10-23(12-14)20(25)13-29-21(26)15-4-7-17(8-5-15)30-19-9-6-16(22)11-18(19)24(27)28/h4-9,11,14H,2-3,10,12-13H2,1H3
InChIKeyYCHACLSOBOKTBR-UHFFFAOYSA-N
MW432.86 g/mol
LogP4.46
Rot. Bonds6

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate (PubChem CID 42971500) has the molecular formula C21H21ClN2O6 and a molecular weight of 432.86 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
PubChem CID42971500
Molecular FormulaC21H21ClN2O6
Molecular Weight432.86 g/mol
Exact Mass432.11
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
SMILESCC1CCCN(C(=O)COC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H21ClN2O6/c1-14-3-2-10-23(12-14)20(25)13-29-21(26)15-4-7-17(8-5-15)30-19-9-6-16(22)11-18(19)24(27)28/h4-9,11,14H,2-3,10,12-13H2,1H3
InChIKeyYCHACLSOBOKTBR-UHFFFAOYSA-N
XLogP4.46
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 54.46
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

[4-(4-chloro-2-nitrophenoxy)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 26761253
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7726132
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7362037
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650568
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(ethylamino)-3-nitrobenzoate
CID 4607813
[2-(ethylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581235
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-(2-methylpropylamino)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate
CID 2581243
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678453
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504806
[4-(4-chloro-2-nitrophenoxy)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651110

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate (CID 42971500) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate is CC1CCCN(C(=O)COC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
The InChIKey is YCHACLSOBOKTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6/c1-14-3-2-10-23(12-14)20(25)13-29-21(26)15-4-7-17(8-5-15)30-19-9-6-16(22)11-18(19)24(27)28/h4-9,11,14H,2-3,10,12-13H2,1H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate has a molecular weight of 432.86 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(4-chloro-2-nitrophenoxy)benzoate is sourced from PubChem (CID 42971500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).