(3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

C19H26N2O — CID 86613732

IUPAC(3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C19H26N2O/c1-20-18(11-10-16-8-4-2-5-9-16)14-17(19(20)22)15-21-12-6-3-7-13-21/h2,4-5,8-11,17-18H,3,6-7,12-15H2,1H3/b11-10+/t17-,18-/m1/s1
InChIKeyMIRKUMKHJNZFTE-NDZBKKTDSA-N
MW298.43 g/mol
LogP3.03
Rot. Bonds4

About (3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one

(3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (PubChem CID 86613732) has the molecular formula C19H26N2O and a molecular weight of 298.43 g/mol. Its IUPAC name is (3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
PubChem CID86613732
Molecular FormulaC19H26N2O
Molecular Weight298.43 g/mol
Exact Mass298.20
IUPAC Name(3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
SMILESCN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1/C=C/c1ccccc1
InChIInChI=1S/C19H26N2O/c1-20-18(11-10-16-8-4-2-5-9-16)14-17(19(20)22)15-21-12-6-3-7-13-21/h2,4-5,8-11,17-18H,3,6-7,12-15H2,1H3/b11-10+/t17-,18-/m1/s1
InChIKeyMIRKUMKHJNZFTE-NDZBKKTDSA-N
XLogP3.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-5-(2-phenylethynyl)-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 11565609
5-ethynyl-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 141126900
(3S,5R)-5-[5-(2-chlorophenyl)thiophen-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride
CID 68529938
(3R,5S)-5-[2-(2-chlorophenyl)ethynyl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one;hydrochloride
CID 68531956
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
2-(2-phenylethenyl)-3-(2-piperidin-1-ylethyl)-1,3-thiazolidin-4-one
CID 91174309
5-[5-(2-chlorophenyl)-1H-imidazol-2-yl]-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 56673993
(3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 134846110
1-[(E)-2-phenylethenyl]azepane
CID 146169339
iodomethane;1-[(E)-2-phenylethenyl]piperidine
CID 20839071
2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one
CID 97030316
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]-8-(piperidin-1-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 167999211

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one (CID 86613732) is (3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is CN1C(=O)[C@@H](CN2CCCCC2)C[C@H]1/C=C/c1ccccc1.
What is the InChIKey of (3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
The InChIKey is MIRKUMKHJNZFTE-NDZBKKTDSA-N. The full InChI is InChI=1S/C19H26N2O/c1-20-18(11-10-16-8-4-2-5-9-16)14-17(19(20)22)15-21-12-6-3-7-13-21/h2,4-5,8-11,17-18H,3,6-7,12-15H2,1H3/b11-10+/t17-,18-/m1/s1.
What are the key properties of (3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one?
(3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one has a molecular weight of 298.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 86613732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).