2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid

C14H17Cl2NO3 — CID 154129214

IUPAC2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid
SMILESCCCC1(C(O)c2ccc(Cl)c(Cl)c2)CCN1C(=O)O
InChIInChI=1S/C14H17Cl2NO3/c1-2-5-14(6-7-17(14)13(19)20)12(18)9-3-4-10(15)11(16)8-9/h3-4,8,12,18H,2,5-7H2,1H3,(H,19,20)
InChIKeySULMSEUZABYBCY-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.95
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid

2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid (PubChem CID 154129214) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid
PubChem CID154129214
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Name2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid
SMILESCCCC1(C(O)c2ccc(Cl)c(Cl)c2)CCN1C(=O)O
InChIInChI=1S/C14H17Cl2NO3/c1-2-5-14(6-7-17(14)13(19)20)12(18)9-3-4-10(15)11(16)8-9/h3-4,8,12,18H,2,5-7H2,1H3,(H,19,20)
InChIKeySULMSEUZABYBCY-UHFFFAOYSA-N
XLogP3.95
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S)-1-(3,4-dichlorophenyl)-2-(2-methylbutan-2-ylamino)propan-1-ol
CID 90683344
(1S,2S)-2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-ol
CID 90683346
(1R,2R)-1-(3,4-dichlorophenyl)-2-(2-methylbutan-2-ylamino)propan-1-ol
CID 90683349
(1R,2S)-1-(3,4-dichlorophenyl)-2-(2-methylbutan-2-ylamino)propan-1-ol
CID 90683345
2-(Tert-butylamino)-1-(3,4-dichlorophenyl)ethanol
CID 14820784
BW 65-54
CID 192049
(2-(3,4-Dichlorophenyl)-2-hydroxyethyl)-dimethylisopropylammonium iodide
CID 126959899
(1R,2R)-2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-ol
CID 70687319
Tert-butyl 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylate
CID 66687462
2-[(3,4-Dichloro-5-fluoro-phenyl)-hydroxy-methyl]-2-propyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 66688030
2-[(3,4-Dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid
CID 67122966
2-[(3,4-Dichlorophenyl)-hydroxymethyl]-2-(3,3-difluoroprop-2-enyl)pyrrolidine-1-carboxylic acid
CID 67123045

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid (CID 154129214) is 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid is CCCC1(C(O)c2ccc(Cl)c(Cl)c2)CCN1C(=O)O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid?
The InChIKey is SULMSEUZABYBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-2-5-14(6-7-17(14)13(19)20)12(18)9-3-4-10(15)11(16)8-9/h3-4,8,12,18H,2,5-7H2,1H3,(H,19,20).
What are the key properties of 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid?
2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid has a molecular weight of 318.20 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)-hydroxymethyl]-2-propylazetidine-1-carboxylic acid is sourced from PubChem (CID 154129214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).