(3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C32H40F2N2O7 — CID 58419765

IUPAC(3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C32H40F2N2O7/c1-16-22-12-19(31(22,3)4)13-23(16)35-30(39)27-26(17(2)38)25(15-37)43-36(27)14-18-8-6-9-20(28(18)40-5)21-10-7-11-24-29(21)42-32(33,34)41-24/h6-11,16-17,19,22-23,25-27,37-38H,12-15H2,1-5H3,(H,35,39)/t16-,17-,19+,22+,23-,25-,26+,27-/m0/s1
InChIKeyKIONXNAADNALIP-XNXVARCCSA-N
MW602.68 g/mol
LogP4.34
Rot. Bonds8

About (3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58419765) has the molecular formula C32H40F2N2O7 and a molecular weight of 602.68 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58419765
Molecular FormulaC32H40F2N2O7
Molecular Weight602.68 g/mol
Exact Mass602.28
IUPAC Name(3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C32H40F2N2O7/c1-16-22-12-19(31(22,3)4)13-23(16)35-30(39)27-26(17(2)38)25(15-37)43-36(27)14-18-8-6-9-20(28(18)40-5)21-10-7-11-24-29(21)42-32(33,34)41-24/h6-11,16-17,19,22-23,25-27,37-38H,12-15H2,1-5H3,(H,35,39)/t16-,17-,19+,22+,23-,25-,26+,27-/m0/s1
InChIKeyKIONXNAADNALIP-XNXVARCCSA-N
XLogP4.34
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.68
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58419765) is (3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@H]([C@@H]2C)C3(C)C)cccc1-c1cccc2c1OC(F)(F)O2.
What is the InChIKey of (3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is KIONXNAADNALIP-XNXVARCCSA-N. The full InChI is InChI=1S/C32H40F2N2O7/c1-16-22-12-19(31(22,3)4)13-23(16)35-30(39)27-26(17(2)38)25(15-37)43-36(27)14-18-8-6-9-20(28(18)40-5)21-10-7-11-24-29(21)42-32(33,34)41-24/h6-11,16-17,19,22-23,25-27,37-38H,12-15H2,1-5H3,(H,35,39)/t16-,17-,19+,22+,23-,25-,26+,27-/m0/s1.
What are the key properties of (3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 602.68 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58419765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).