(2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one

C17H20ClNO2 — CID 147831957

IUPAC(2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one
SMILESC=C1CC1C(=O)[C@H](CN1CC(OC)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO2/c1-11-7-15(11)17(20)16(10-19-8-14(9-19)21-2)12-3-5-13(18)6-4-12/h3-6,14-16H,1,7-10H2,2H3/t15?,16-/m1/s1
InChIKeyHRGRJNRHEWMNLY-OEMAIJDKSA-N
MW305.80 g/mol
LogP2.90
Rot. Bonds6

About (2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one

(2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one (PubChem CID 147831957) has the molecular formula C17H20ClNO2 and a molecular weight of 305.80 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one
PubChem CID147831957
Molecular FormulaC17H20ClNO2
Molecular Weight305.80 g/mol
Exact Mass305.12
IUPAC Name(2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one
SMILESC=C1CC1C(=O)[C@H](CN1CC(OC)C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClNO2/c1-11-7-15(11)17(20)16(10-19-8-14(9-19)21-2)12-3-5-13(18)6-4-12/h3-6,14-16H,1,7-10H2,2H3/t15?,16-/m1/s1
InChIKeyHRGRJNRHEWMNLY-OEMAIJDKSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-chlorophenyl)-4-methyl-1-(3-methylazetidin-1-yl)pentan-3-one
CID 66767073
1-[(2R)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]azetidin-3-amine
CID 66767419
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyazetidin-1-yl)propan-1-one
CID 24788166
(2R)-2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one
CID 59670677
2-(4-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-4-methylpentan-3-one
CID 71133249
1-(4-chlorophenyl)-2-(3-methoxypyrrolidin-1-yl)ethanone
CID 103535548
2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one
CID 59670883
(3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one
CID 71123868
methyl 3-(3-methoxypiperidin-1-yl)-2-phenylpropanoate
CID 102959585
1-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperidin-4-ol
CID 58458138
(2R)-2-(4-chlorophenyl)-1-(4-fluoropiperidin-1-yl)-4-methylpentan-3-one
CID 59670872
1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone
CID 58458387

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one (CID 147831957) is (2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one is C=C1CC1C(=O)[C@H](CN1CC(OC)C1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one?
The InChIKey is HRGRJNRHEWMNLY-OEMAIJDKSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-11-7-15(11)17(20)16(10-19-8-14(9-19)21-2)12-3-5-13(18)6-4-12/h3-6,14-16H,1,7-10H2,2H3/t15?,16-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one?
(2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one has a molecular weight of 305.80 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-(3-methoxyazetidin-1-yl)-1-(2-methylidenecyclopropyl)propan-1-one is sourced from PubChem (CID 147831957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).