(2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one

C7H12ClNO2 — CID 129413753

IUPAC(2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one
SMILESC[C@H](Cl)C(=O)N1CC(CO)C1
InChIInChI=1S/C7H12ClNO2/c1-5(8)7(11)9-2-6(3-9)4-10/h5-6,10H,2-4H2,1H3/t5-/m0/s1
InChIKeySEQWQYIJGXWPBX-YFKPBYRVSA-N
MW177.63 g/mol
LogP0.06
Rot. Bonds2

About (2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one

(2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one (PubChem CID 129413753) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is (2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one
PubChem CID129413753
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name(2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one
SMILESC[C@H](Cl)C(=O)N1CC(CO)C1
InChIInChI=1S/C7H12ClNO2/c1-5(8)7(11)9-2-6(3-9)4-10/h5-6,10H,2-4H2,1H3/t5-/m0/s1
InChIKeySEQWQYIJGXWPBX-YFKPBYRVSA-N
XLogP0.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 50.06
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

(2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one
CID 129494862
(2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8000847
2-chloro-1-[3-(fluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 121200995
(2R)-2-chloro-1-[(4S)-4-(hydroxymethyl)-2-azaspiro[4.4]nonan-2-yl]propan-1-one
CID 129499354
(2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one
CID 129497443
1-[(3R)-3-aminopiperidin-1-yl]-2-chloropropan-1-one
CID 165442334
2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one
CID 130802714
(2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one
CID 129497843
(2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 129499348
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
(2S)-2-amino-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 129393084
(2R)-2-chloro-1-[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]propan-1-one
CID 129410243

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one (CID 129413753) is (2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one is C[C@H](Cl)C(=O)N1CC(CO)C1.
What is the InChIKey of (2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one?
The InChIKey is SEQWQYIJGXWPBX-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12ClNO2/c1-5(8)7(11)9-2-6(3-9)4-10/h5-6,10H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of (2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one?
(2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one has a molecular weight of 177.63 g/mol, XLogP of 0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 129413753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).