3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one

C9H16ClNO2 — CID 107216677

IUPAC3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one
SMILESCCCC1(O)CN(C(=O)CCCl)C1
InChIInChI=1S/C9H16ClNO2/c1-2-4-9(13)6-11(7-9)8(12)3-5-10/h13H,2-7H2,1H3
InChIKeyJLSOFDMVEVQWFW-UHFFFAOYSA-N
MW205.68 g/mol
LogP0.99
Rot. Bonds4

About 3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one

3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one (PubChem CID 107216677) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is 3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one
PubChem CID107216677
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one
SMILESCCCC1(O)CN(C(=O)CCCl)C1
InChIInChI=1S/C9H16ClNO2/c1-2-4-9(13)6-11(7-9)8(12)3-5-10/h13H,2-7H2,1H3
InChIKeyJLSOFDMVEVQWFW-UHFFFAOYSA-N
XLogP0.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(3-hydroxy-3-propylazetidin-1-yl)butan-1-one
CID 107219960
2-(1-aminocyclobutyl)-1-(3-hydroxy-3-propylazetidin-1-yl)ethanone
CID 107219978
4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107214583
1-(3-hydroxy-3-propylazetidin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112603201
(1-aminocyclobutyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107219940
1-(3-hydroxy-3-propylazetidin-1-yl)hexa-2,4-dien-1-one
CID 77104103
[1-(aminomethyl)cyclobutyl]-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107219838
2-amino-1-(3-hydroxy-3-propylazetidin-1-yl)-2-methylpentan-1-one
CID 107219893
4-amino-1-(3-ethyl-3-hydroxyazetidin-1-yl)butan-1-one
CID 107219689
1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(methylamino)propan-1-one
CID 107219691
1-(3-hydroxy-3-propylazetidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 107219833
(2S)-2-amino-1-(3-hydroxy-3-propylazetidin-1-yl)-3-methylpentan-1-one
CID 107219842

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one (CID 107216677) is 3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one is CCCC1(O)CN(C(=O)CCCl)C1.
What is the InChIKey of 3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one?
The InChIKey is JLSOFDMVEVQWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-2-4-9(13)6-11(7-9)8(12)3-5-10/h13H,2-7H2,1H3.
What are the key properties of 3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one?
3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one has a molecular weight of 205.68 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one is sourced from PubChem (CID 107216677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).