(3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone

C16H21NO3 — CID 99932957

IUPAC(3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone
SMILESCOc1ccc([C@@]2(C(=O)N3CC(O)C3)CC2(C)C)cc1
InChIInChI=1S/C16H21NO3/c1-15(2)10-16(15,14(19)17-8-12(18)9-17)11-4-6-13(20-3)7-5-11/h4-7,12,18H,8-10H2,1-3H3/t16-/m1/s1
InChIKeyPWYUVLXPGLWZFU-MRXNPFEDSA-N
MW275.35 g/mol
LogP1.57
Rot. Bonds3

About (3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone

(3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone (PubChem CID 99932957) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone
PubChem CID99932957
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone
SMILESCOc1ccc([C@@]2(C(=O)N3CC(O)C3)CC2(C)C)cc1
InChIInChI=1S/C16H21NO3/c1-15(2)10-16(15,14(19)17-8-12(18)9-17)11-4-6-13(20-3)7-5-11/h4-7,12,18H,8-10H2,1-3H3/t16-/m1/s1
InChIKeyPWYUVLXPGLWZFU-MRXNPFEDSA-N
XLogP1.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone (CID 99932957) is (3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone is COc1ccc([C@@]2(C(=O)N3CC(O)C3)CC2(C)C)cc1.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone?
The InChIKey is PWYUVLXPGLWZFU-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21NO3/c1-15(2)10-16(15,14(19)17-8-12(18)9-17)11-4-6-13(20-3)7-5-11/h4-7,12,18H,8-10H2,1-3H3/t16-/m1/s1.
What are the key properties of (3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone?
(3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone has a molecular weight of 275.35 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-[(1R)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]methanone is sourced from PubChem (CID 99932957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).