(2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one

C17H31NO — CID 155207170

IUPAC(2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one
SMILESC=C[C@](C)(CC(C)C(C)C)C(=O)[C@H](C)[C@H]1CCCN1
InChIInChI=1S/C17H31NO/c1-7-17(6,11-13(4)12(2)3)16(19)14(5)15-9-8-10-18-15/h7,12-15,18H,1,8-11H2,2-6H3/t13?,14-,15-,17-/m1/s1
InChIKeyXPVANIBHGTZPPM-HYGDKIEISA-N
MW265.44 g/mol
LogP3.82
Rot. Bonds7

About (2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one

(2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one (PubChem CID 155207170) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is (2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one.

Molecular Properties

Compound Name(2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one
PubChem CID155207170
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name(2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one
SMILESC=C[C@](C)(CC(C)C(C)C)C(=O)[C@H](C)[C@H]1CCCN1
InChIInChI=1S/C17H31NO/c1-7-17(6,11-13(4)12(2)3)16(19)14(5)15-9-8-10-18-15/h7,12-15,18H,1,8-11H2,2-6H3/t13?,14-,15-,17-/m1/s1
InChIKeyXPVANIBHGTZPPM-HYGDKIEISA-N
XLogP3.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
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 (2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one?
The IUPAC name of (2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one (CID 155207170) is (2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one.
What is the SMILES notation for (2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one?
The canonical SMILES for (2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one is C=C[C@](C)(CC(C)C(C)C)C(=O)[C@H](C)[C@H]1CCCN1.
What is the InChIKey of (2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one?
The InChIKey is XPVANIBHGTZPPM-HYGDKIEISA-N. The full InChI is InChI=1S/C17H31NO/c1-7-17(6,11-13(4)12(2)3)16(19)14(5)15-9-8-10-18-15/h7,12-15,18H,1,8-11H2,2-6H3/t13?,14-,15-,17-/m1/s1.
What are the key properties of (2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one?
(2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one has a molecular weight of 265.44 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-ethenyl-4,6,7-trimethyl-2-[(2R)-pyrrolidin-2-yl]octan-3-one is sourced from PubChem (CID 155207170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).