(3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile

C17H24N2O — CID 98299912

IUPAC(3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile
SMILESC=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCC[C@H](C#N)C1)C2
InChIInChI=1S/C17H24N2O/c1-12-16(2,3)14-6-7-17(12,9-14)15(20)19-8-4-5-13(10-18)11-19/h13-14H,1,4-9,11H2,2-3H3/t13-,14+,17-/m1/s1
InChIKeyFRAPNVFZJBFJQP-JKIFEVAISA-N
MW272.39 g/mol
LogP3.13
Rot. Bonds1

About (3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile

(3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile (PubChem CID 98299912) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile
PubChem CID98299912
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile
SMILESC=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCC[C@H](C#N)C1)C2
InChIInChI=1S/C17H24N2O/c1-12-16(2,3)14-6-7-17(12,9-14)15(20)19-8-4-5-13(10-18)11-19/h13-14H,1,4-9,11H2,2-3H3/t13-,14+,17-/m1/s1
InChIKeyFRAPNVFZJBFJQP-JKIFEVAISA-N
XLogP3.13
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile?
The IUPAC name of (3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile (CID 98299912) is (3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile is C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCC[C@H](C#N)C1)C2.
What is the InChIKey of (3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile?
The InChIKey is FRAPNVFZJBFJQP-JKIFEVAISA-N. The full InChI is InChI=1S/C17H24N2O/c1-12-16(2,3)14-6-7-17(12,9-14)15(20)19-8-4-5-13(10-18)11-19/h13-14H,1,4-9,11H2,2-3H3/t13-,14+,17-/m1/s1.
What are the key properties of (3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile?
(3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile is sourced from PubChem (CID 98299912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).