methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate

C17H24N2O4 — CID 133444494

IUPACmethyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate
SMILESCOC(=O)C(C)(C)C1CCCN(c2c(C)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C17H24N2O4/c1-12-7-5-9-14(19(21)22)15(12)18-10-6-8-13(11-18)17(2,3)16(20)23-4/h5,7,9,13H,6,8,10-11H2,1-4H3
InChIKeyVYOLFXXZXQANFJ-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.32
Rot. Bonds4

About methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate

methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate (PubChem CID 133444494) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate
PubChem CID133444494
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namemethyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate
SMILESCOC(=O)C(C)(C)C1CCCN(c2c(C)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C17H24N2O4/c1-12-7-5-9-14(19(21)22)15(12)18-10-6-8-13(11-18)17(2,3)16(20)23-4/h5,7,9,13H,6,8,10-11H2,1-4H3
InChIKeyVYOLFXXZXQANFJ-UHFFFAOYSA-N
XLogP3.32
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3R)-1-(2-methyl-6-nitrophenyl)piperidin-3-amine
CID 102986574
methyl 1-(2-methyl-6-nitrophenyl)pyrrolidine-3-carboxylate
CID 78918362
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504
2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]acetamide
CID 133341822
methyl 4-(2-methyl-6-nitrophenyl)morpholine-2-carboxylate
CID 78926201
1-(2-methyl-6-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113333845
methyl 2-[4-(2-methyl-6-nitrophenyl)morpholin-2-yl]acetate
CID 79764686
methyl 1-(2-methyl-6-nitrophenyl)piperidine-2-carboxylate
CID 115554053
1-[1-(2-methyl-6-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 112627908
2-methyl-2-[1-(2-methyl-3-nitrobenzoyl)piperidin-3-yl]propanoic acid
CID 75442327
3-methyl-1-(2-methyl-6-nitrophenyl)piperidin-4-amine
CID 115553937
2-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]acetic acid
CID 115551122

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate?
The IUPAC name of methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate (CID 133444494) is methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate is COC(=O)C(C)(C)C1CCCN(c2c(C)cccc2[N+](=O)[O-])C1.
What is the InChIKey of methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate?
The InChIKey is VYOLFXXZXQANFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-12-7-5-9-14(19(21)22)15(12)18-10-6-8-13(11-18)17(2,3)16(20)23-4/h5,7,9,13H,6,8,10-11H2,1-4H3.
What are the key properties of methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate?
methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate has a molecular weight of 320.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[1-(2-methyl-6-nitrophenyl)piperidin-3-yl]propanoate is sourced from PubChem (CID 133444494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).