methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate

C26H39NO3 — CID 11618501

IUPACmethyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1=CCN2CC[C@@H](O[C@@H](C)c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H]12
InChIInChI=1S/C26H39NO3/c1-15(2)19-13-21(16(3)4)24(22(14-19)17(5)6)18(7)30-23-10-12-27-11-9-20(25(23)27)26(28)29-8/h9,13-18,23,25H,10-12H2,1-8H3/t18-,23+,25+/m0/s1
InChIKeyKFWGWTXUFJWDDC-XYURVEJXSA-N
MW413.60 g/mol
LogP5.69
Rot. Bonds7

About methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate

methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate (PubChem CID 11618501) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
PubChem CID11618501
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Namemethyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1=CCN2CC[C@@H](O[C@@H](C)c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H]12
InChIInChI=1S/C26H39NO3/c1-15(2)19-13-21(16(3)4)24(22(14-19)17(5)6)18(7)30-23-10-12-27-11-9-20(25(23)27)26(28)29-8/h9,13-18,23,25H,10-12H2,1-8H3/t18-,23+,25+/m0/s1
InChIKeyKFWGWTXUFJWDDC-XYURVEJXSA-N
XLogP5.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate (CID 11618501) is methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate is COC(=O)C1=CCN2CC[C@@H](O[C@@H](C)c3c(C(C)C)cc(C(C)C)cc3C(C)C)[C@@H]12.
What is the InChIKey of methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate?
The InChIKey is KFWGWTXUFJWDDC-XYURVEJXSA-N. The full InChI is InChI=1S/C26H39NO3/c1-15(2)19-13-21(16(3)4)24(22(14-19)17(5)6)18(7)30-23-10-12-27-11-9-20(25(23)27)26(28)29-8/h9,13-18,23,25H,10-12H2,1-8H3/t18-,23+,25+/m0/s1.
What are the key properties of methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate?
methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate has a molecular weight of 413.60 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 11618501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).