1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone

C14H17Cl2NO4 — CID 155952715

IUPAC1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1C[C@@H](CO)[C@H](CO)C1
InChIInChI=1S/C14H17Cl2NO4/c15-11-1-2-13(12(16)3-11)21-8-14(20)17-4-9(6-18)10(5-17)7-19/h1-3,9-10,18-19H,4-8H2/t9-,10-/m0/s1
InChIKeyOZDKZIRPOSCHOI-UWVGGRQHSA-N
MW334.20 g/mol
LogP1.43
Rot. Bonds5

About 1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone

1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone (PubChem CID 155952715) has the molecular formula C14H17Cl2NO4 and a molecular weight of 334.20 g/mol. Its IUPAC name is 1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
PubChem CID155952715
Molecular FormulaC14H17Cl2NO4
Molecular Weight334.20 g/mol
Exact Mass333.05
IUPAC Name1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1C[C@@H](CO)[C@H](CO)C1
InChIInChI=1S/C14H17Cl2NO4/c15-11-1-2-13(12(16)3-11)21-8-14(20)17-4-9(6-18)10(5-17)7-19/h1-3,9-10,18-19H,4-8H2/t9-,10-/m0/s1
InChIKeyOZDKZIRPOSCHOI-UWVGGRQHSA-N
XLogP1.43
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 166893420
1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721708
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
1-[5-[2-(2,4-dichlorophenoxy)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]but-3-en-1-one
CID 170069657
2-(2,4-dichlorophenoxy)-1-[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]ethanone
CID 133115148
2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79411195
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819731
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 23856365
2-(2,4-dichlorophenoxy)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]ethanone
CID 110602168
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533425

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
The IUPAC name of 1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone (CID 155952715) is 1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone.
What is the SMILES notation for 1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
The canonical SMILES for 1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone is O=C(COc1ccc(Cl)cc1Cl)N1C[C@@H](CO)[C@H](CO)C1.
What is the InChIKey of 1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
The InChIKey is OZDKZIRPOSCHOI-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H17Cl2NO4/c15-11-1-2-13(12(16)3-11)21-8-14(20)17-4-9(6-18)10(5-17)7-19/h1-3,9-10,18-19H,4-8H2/t9-,10-/m0/s1.
What are the key properties of 1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone?
1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone has a molecular weight of 334.20 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone is sourced from PubChem (CID 155952715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).