[(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate

C20H21Cl2NO3 — CID 99783253

IUPAC[(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate
SMILESC[C@H](Cc1cccnc1)OC(=O)[C@H]1CCCO[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2NO3/c1-13(10-14-4-2-8-23-12-14)26-20(24)17-5-3-9-25-19(17)16-7-6-15(21)11-18(16)22/h2,4,6-8,11-13,17,19H,3,5,9-10H2,1H3/t13-,17+,19-/m1/s1
InChIKeyGLAFRNPXZCLPDI-XVGQJIODSA-N
MW394.30 g/mol
LogP5.03
Rot. Bonds5

About [(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate

[(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate (PubChem CID 99783253) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is [(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate
PubChem CID99783253
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name[(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate
SMILESC[C@H](Cc1cccnc1)OC(=O)[C@H]1CCCO[C@@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H21Cl2NO3/c1-13(10-14-4-2-8-23-12-14)26-20(24)17-5-3-9-25-19(17)16-7-6-15(21)11-18(16)22/h2,4,6-8,11-13,17,19H,3,5,9-10H2,1H3/t13-,17+,19-/m1/s1
InChIKeyGLAFRNPXZCLPDI-XVGQJIODSA-N
XLogP5.03
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.30
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate with MolForge

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Related Compounds

1-[(4aS,10bS)-9-chlorospiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]-1'-yl]-2-pyridin-3-ylethanone
CID 110144053
3-(5-chloro-2-methoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 103598167
2-(2,4-dichlorophenyl)-2-methyl-3-pyridin-3-ylpropanoic acid
CID 117048305
(2R)-2-(2,4-dichlorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 881059
1-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-3-(pyridin-3-ylmethyl)urea
CID 94149059
(2S)-2-(3-fluorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)propanamide
CID 94628652
5-(2,4-dichlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1,2-oxazole-3-carboxamide
CID 93143418
N-[(2,4-dichlorophenyl)methyl]-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
CID 168853730
[1-(2,4-dichlorophenyl)-3-pyridin-3-ylpropan-2-yl]hydrazine
CID 105200159
1-(oxan-2-yl)-3-pyridin-3-ylpropan-2-ol
CID 104736205
1-(oxolan-2-yl)-3-pyridin-3-ylpropan-2-amine
CID 62604735
2-(2,4-dichlorophenyl)-1,3-dipyridin-3-ylpropan-1-ol
CID 70510374

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate?
The IUPAC name of [(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate (CID 99783253) is [(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate.
What is the SMILES notation for [(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate?
The canonical SMILES for [(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate is C[C@H](Cc1cccnc1)OC(=O)[C@H]1CCCO[C@@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of [(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate?
The InChIKey is GLAFRNPXZCLPDI-XVGQJIODSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-13(10-14-4-2-8-23-12-14)26-20(24)17-5-3-9-25-19(17)16-7-6-15(21)11-18(16)22/h2,4,6-8,11-13,17,19H,3,5,9-10H2,1H3/t13-,17+,19-/m1/s1.
What are the key properties of [(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate?
[(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate has a molecular weight of 394.30 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-pyridin-3-ylpropan-2-yl] (2S,3S)-2-(2,4-dichlorophenyl)oxane-3-carboxylate is sourced from PubChem (CID 99783253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).