ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane

C70H92F4N2O13 — CID 161114941

IUPACethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane
SMILESC1CCOC1.CCOC(=O)C(CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1.CCOC(=O)C(N)CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H45F2NO7.C29H39F2NO5.C4H8O/c1-5-31-26(3)32(44-23-27-16-10-7-11-17-27)33(45-24-28-18-12-8-13-19-28)36(4,47-31)37(38,39)22-30(34(41)43-6-2)40-35(42)46-25-29-20-14-9-15-21-29;1-5-24-20(3)25(35-18-21-13-9-7-10-14-21)26(36-19-22-15-11-8-12-16-22)28(4,37-24)29(30,31)17-23(32)27(33)34-6-2;1-2-4-5-3-1/h7-21,26,30-33H,5-6,22-25H2,1-4H3,(H,40,42);7-16,20,23-26H,5-6,17-19,32H2,1-4H3;1-4H2/t26-,30?,31+,32-,33+,36+;20-,23?,24+,25-,26+,28+;/m00./s1
InChIKeyUKEOLCPPTIDNAV-KXQRAUEFSA-N
MW1245.50 g/mol
LogP13.32
Rot. Bonds27

About ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane

ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane (PubChem CID 161114941) has the molecular formula C70H92F4N2O13 and a molecular weight of 1245.50 g/mol. Its IUPAC name is ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane.

Molecular Properties

Compound Nameethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane
PubChem CID161114941
Molecular FormulaC70H92F4N2O13
Molecular Weight1245.50 g/mol
Exact Mass1244.65
IUPAC Nameethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane
SMILESC1CCOC1.CCOC(=O)C(CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1.CCOC(=O)C(N)CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H45F2NO7.C29H39F2NO5.C4H8O/c1-5-31-26(3)32(44-23-27-16-10-7-11-17-27)33(45-24-28-18-12-8-13-19-28)36(4,47-31)37(38,39)22-30(34(41)43-6-2)40-35(42)46-25-29-20-14-9-15-21-29;1-5-24-20(3)25(35-18-21-13-9-7-10-14-21)26(36-19-22-15-11-8-12-16-22)28(4,37-24)29(30,31)17-23(32)27(33)34-6-2;1-2-4-5-3-1/h7-21,26,30-33H,5-6,22-25H2,1-4H3,(H,40,42);7-16,20,23-26H,5-6,17-19,32H2,1-4H3;1-4H2/t26-,30?,31+,32-,33+,36+;20-,23?,24+,25-,26+,28+;/m00./s1
InChIKeyUKEOLCPPTIDNAV-KXQRAUEFSA-N
XLogP13.32
TPSA181.56 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.50
LogP ≤ 513.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane?
The IUPAC name of ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane (CID 161114941) is ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane.
What is the SMILES notation for ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane?
The canonical SMILES for ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane is C1CCOC1.CCOC(=O)C(CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1.CCOC(=O)C(N)CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane?
The InChIKey is UKEOLCPPTIDNAV-KXQRAUEFSA-N. The full InChI is InChI=1S/C37H45F2NO7.C29H39F2NO5.C4H8O/c1-5-31-26(3)32(44-23-27-16-10-7-11-17-27)33(45-24-28-18-12-8-13-19-28)36(4,47-31)37(38,39)22-30(34(41)43-6-2)40-35(42)46-25-29-20-14-9-15-21-29;1-5-24-20(3)25(35-18-21-13-9-7-10-14-21)26(36-19-22-15-11-8-12-16-22)28(4,37-24)29(30,31)17-23(32)27(33)34-6-2;1-2-4-5-3-1/h7-21,26,30-33H,5-6,22-25H2,1-4H3,(H,40,42);7-16,20,23-26H,5-6,17-19,32H2,1-4H3;1-4H2/t26-,30?,31+,32-,33+,36+;20-,23?,24+,25-,26+,28+;/m00./s1.
What are the key properties of ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane?
ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane has a molecular weight of 1245.50 g/mol, XLogP of 13.32, 27 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;oxolane is sourced from PubChem (CID 161114941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).