(1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

C16H25NO2 — CID 50903634

IUPAC(1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1CCN(C(=O)[C@@]23CC[C@H](C2)C(C)(C)C3=O)CC1
InChIInChI=1S/C16H25NO2/c1-11-5-8-17(9-6-11)14(19)16-7-4-12(10-16)15(2,3)13(16)18/h11-12H,4-10H2,1-3H3/t12-,16+/m1/s1
InChIKeyFWUNGMMEVHFNRU-WBMJQRKESA-N
MW263.38 g/mol
LogP2.64
Rot. Bonds1

About (1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

(1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 50903634) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
PubChem CID50903634
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name(1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1CCN(C(=O)[C@@]23CC[C@H](C2)C(C)(C)C3=O)CC1
InChIInChI=1S/C16H25NO2/c1-11-5-8-17(9-6-11)14(19)16-7-4-12(10-16)15(2,3)13(16)18/h11-12H,4-10H2,1-3H3/t12-,16+/m1/s1
InChIKeyFWUNGMMEVHFNRU-WBMJQRKESA-N
XLogP2.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one (CID 50903634) is (1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one is CC1CCN(C(=O)[C@@]23CC[C@H](C2)C(C)(C)C3=O)CC1.
What is the InChIKey of (1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is FWUNGMMEVHFNRU-WBMJQRKESA-N. The full InChI is InChI=1S/C16H25NO2/c1-11-5-8-17(9-6-11)14(19)16-7-4-12(10-16)15(2,3)13(16)18/h11-12H,4-10H2,1-3H3/t12-,16+/m1/s1.
What are the key properties of (1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
(1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 263.38 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3,3-dimethyl-1-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 50903634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).