methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate

C16H22N2O4 — CID 102395785

IUPACmethyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate
SMILESCOC(=O)C(CC(c1ccccc1)N1CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4/c1-22-16(19)15(18(20)21)12-14(13-8-4-2-5-9-13)17-10-6-3-7-11-17/h2,4-5,8-9,14-15H,3,6-7,10-12H2,1H3
InChIKeyYRLGAINVLQGIKS-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.42
Rot. Bonds6

About methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate

methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate (PubChem CID 102395785) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate.

Molecular Properties

Compound Namemethyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate
PubChem CID102395785
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate
SMILESCOC(=O)C(CC(c1ccccc1)N1CCCCC1)[N+](=O)[O-]
InChIInChI=1S/C16H22N2O4/c1-22-16(19)15(18(20)21)12-14(13-8-4-2-5-9-13)17-10-6-3-7-11-17/h2,4-5,8-9,14-15H,3,6-7,10-12H2,1H3
InChIKeyYRLGAINVLQGIKS-UHFFFAOYSA-N
XLogP2.42
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.42
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

methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate
CID 25001016
methyl 2-phenyl-2-piperidin-1-ylacetate
CID 12957460
methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate
CID 102395776
1-[(1S)-3-methyl-1-phenylbutyl]piperidine
CID 92967702
1-(3-methyl-1-phenylbutyl)piperidine
CID 3056530
1-[(2R)-2-nitro-1-phenylpropyl]piperidine
CID 134884394
methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate
CID 102389342
[1-(4-methylphenyl)-3-phenyl-3-piperidin-1-ylpropyl]carbamic acid
CID 57092140
(2-phenyl-2-piperidin-1-ylethyl) 2,2-diphenylacetate;hydrochloride
CID 86127745
2-amino-3-methoxy-N-(2-phenyl-2-pyrrolidin-1-ylethyl)propanamide
CID 81071617
1-(2-methoxy-1-phenylethyl)pyrrolidine
CID 59124240
1-[(1R)-1-phenylpropyl]azepane
CID 97315480

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate?
The IUPAC name of methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate (CID 102395785) is methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate.
What is the SMILES notation for methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate?
The canonical SMILES for methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate is COC(=O)C(CC(c1ccccc1)N1CCCCC1)[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate?
The InChIKey is YRLGAINVLQGIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-22-16(19)15(18(20)21)12-14(13-8-4-2-5-9-13)17-10-6-3-7-11-17/h2,4-5,8-9,14-15H,3,6-7,10-12H2,1H3.
What are the key properties of methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate?
methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate has a molecular weight of 306.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate is sourced from PubChem (CID 102395785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).