(4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one

C18H26N2O — CID 95788228

IUPAC(4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one
SMILESCC1CCN(CN2C(=O)C(C)(C)[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C18H26N2O/c1-14-9-11-19(12-10-14)13-20-16(18(2,3)17(20)21)15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3/t16-/m0/s1
InChIKeyGRDQZKWXZFZNHZ-INIZCTEOSA-N
MW286.42 g/mol
LogP3.29
Rot. Bonds3

About (4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one

(4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one (PubChem CID 95788228) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is (4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one.

Molecular Properties

Compound Name(4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one
PubChem CID95788228
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name(4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one
SMILESCC1CCN(CN2C(=O)C(C)(C)[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C18H26N2O/c1-14-9-11-19(12-10-14)13-20-16(18(2,3)17(20)21)15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3/t16-/m0/s1
InChIKeyGRDQZKWXZFZNHZ-INIZCTEOSA-N
XLogP3.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one?
The IUPAC name of (4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one (CID 95788228) is (4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one.
What is the SMILES notation for (4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one?
The canonical SMILES for (4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one is CC1CCN(CN2C(=O)C(C)(C)[C@@H]2c2ccccc2)CC1.
What is the InChIKey of (4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one?
The InChIKey is GRDQZKWXZFZNHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26N2O/c1-14-9-11-19(12-10-14)13-20-16(18(2,3)17(20)21)15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one?
(4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one has a molecular weight of 286.42 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3-dimethyl-1-[(4-methylpiperidin-1-yl)methyl]-4-phenylazetidin-2-one is sourced from PubChem (CID 95788228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).