[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate

C24H35F2NO5 — CID 67672471

IUPAC[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate
SMILESC=C(C[C@H](OC)[C@@H](CCCC)OCc1ccc(F)cc1F)NCC(=O)O[C@@H]1CCCOC1
InChIInChI=1S/C24H35F2NO5/c1-4-5-8-22(31-15-18-9-10-19(25)13-21(18)26)23(29-3)12-17(2)27-14-24(28)32-20-7-6-11-30-16-20/h9-10,13,20,22-23,27H,2,4-8,11-12,14-16H2,1,3H3/t20-,22-,23+/m1/s1
InChIKeyNGVSHRFKUOOXJU-MZYLBHOOSA-N
MW455.54 g/mol
LogP4.27
Rot. Bonds14

About [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate

[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate (PubChem CID 67672471) has the molecular formula C24H35F2NO5 and a molecular weight of 455.54 g/mol. Its IUPAC name is [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate.

Molecular Properties

Compound Name[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate
PubChem CID67672471
Molecular FormulaC24H35F2NO5
Molecular Weight455.54 g/mol
Exact Mass455.25
IUPAC Name[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate
SMILESC=C(C[C@H](OC)[C@@H](CCCC)OCc1ccc(F)cc1F)NCC(=O)O[C@@H]1CCCOC1
InChIInChI=1S/C24H35F2NO5/c1-4-5-8-22(31-15-18-9-10-19(25)13-21(18)26)23(29-3)12-17(2)27-14-24(28)32-20-7-6-11-30-16-20/h9-10,13,20,22-23,27H,2,4-8,11-12,14-16H2,1,3H3/t20-,22-,23+/m1/s1
InChIKeyNGVSHRFKUOOXJU-MZYLBHOOSA-N
XLogP4.27
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate?
The IUPAC name of [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate (CID 67672471) is [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate.
What is the SMILES notation for [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate?
The canonical SMILES for [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate is C=C(C[C@H](OC)[C@@H](CCCC)OCc1ccc(F)cc1F)NCC(=O)O[C@@H]1CCCOC1.
What is the InChIKey of [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate?
The InChIKey is NGVSHRFKUOOXJU-MZYLBHOOSA-N. The full InChI is InChI=1S/C24H35F2NO5/c1-4-5-8-22(31-15-18-9-10-19(25)13-21(18)26)23(29-3)12-17(2)27-14-24(28)32-20-7-6-11-30-16-20/h9-10,13,20,22-23,27H,2,4-8,11-12,14-16H2,1,3H3/t20-,22-,23+/m1/s1.
What are the key properties of [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate?
[(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate has a molecular weight of 455.54 g/mol, XLogP of 4.27, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxan-3-yl] 2-[[(4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxynon-1-en-2-yl]amino]acetate is sourced from PubChem (CID 67672471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).