2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid

C17H22ClNO6 — CID 91796162

IUPAC2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid
SMILESCCCOc1ccc(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)cc1Cl
InChIInChI=1S/C17H22ClNO6/c1-2-6-24-14-4-3-11(8-12(14)18)17(22)19-13-5-7-23-9-15(13)25-10-16(20)21/h3-4,8,13,15H,2,5-7,9-10H2,1H3,(H,19,22)(H,20,21)/t13-,15-/m1/s1
InChIKeyHPSPEHPUFYKRMB-UKRRQHHQSA-N
MW371.82 g/mol
LogP2.12
Rot. Bonds8

About 2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid

2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid (PubChem CID 91796162) has the molecular formula C17H22ClNO6 and a molecular weight of 371.82 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid
PubChem CID91796162
Molecular FormulaC17H22ClNO6
Molecular Weight371.82 g/mol
Exact Mass371.11
IUPAC Name2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid
SMILESCCCOc1ccc(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)cc1Cl
InChIInChI=1S/C17H22ClNO6/c1-2-6-24-14-4-3-11(8-12(14)18)17(22)19-13-5-7-23-9-15(13)25-10-16(20)21/h3-4,8,13,15H,2,5-7,9-10H2,1H3,(H,19,22)(H,20,21)/t13-,15-/m1/s1
InChIKeyHPSPEHPUFYKRMB-UKRRQHHQSA-N
XLogP2.12
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(3R,4S)-3-[2-(dimethylamino)-2-oxoethoxy]oxan-4-yl]-4-fluorobenzamide
CID 164636415
2-[(3S,4R)-4-(1H-1,2,4-triazole-5-carbonylamino)oxan-3-yl]oxyacetic acid
CID 91795458
2-[(3S,4R)-4-[(2-ethoxypyridine-3-carbonyl)amino]oxan-3-yl]oxyacetic acid
CID 91783970
N-[(3S,4R)-3-(2-amino-2-oxoethoxy)oxan-4-yl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 91780574
2-[(3S,4R)-4-[(2-propan-2-ylpyrimidine-4-carbonyl)amino]oxan-3-yl]oxyacetic acid
CID 91784846
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-4-propoxybenzamide
CID 154816835
2-[(3S,4R)-4-[(3-amino-4-chloro-1H-pyrazole-5-carbonyl)amino]oxan-3-yl]oxyacetic acid
CID 91772656
2-[(3S,4R)-4-[[2-(2-hydroxyethyl)pyrazole-3-carbonyl]amino]oxan-3-yl]oxyacetic acid
CID 91784869
5-chloro-6-oxo-N-[(3S,4R)-3-phenylmethoxyoxan-4-yl]-1H-pyridine-3-carboxamide
CID 91775793
3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61379805
3,4-didecoxy-N-[(3S,4R,5R)-4-hydroxy-5-phenylmethoxyoxan-3-yl]benzamide
CID 15023729
N-[(3S,4R)-3-[2-(dimethylamino)-2-oxoethoxy]oxan-4-yl]-2-methyl-1-benzofuran-5-carboxamide
CID 91778744

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid?
The IUPAC name of 2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid (CID 91796162) is 2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid is CCCOc1ccc(C(=O)N[C@@H]2CCOC[C@H]2OCC(=O)O)cc1Cl.
What is the InChIKey of 2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid?
The InChIKey is HPSPEHPUFYKRMB-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H22ClNO6/c1-2-6-24-14-4-3-11(8-12(14)18)17(22)19-13-5-7-23-9-15(13)25-10-16(20)21/h3-4,8,13,15H,2,5-7,9-10H2,1H3,(H,19,22)(H,20,21)/t13-,15-/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid?
2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid has a molecular weight of 371.82 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(3-chloro-4-propoxybenzoyl)amino]oxan-3-yl]oxyacetic acid is sourced from PubChem (CID 91796162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).