2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide

C24H32BF6N3O5 — CID 59492155

IUPAC2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide
SMILESCC1(C)[C@@H]2C[C@H]1[C@]1(C)OB([C@@H]3CCCN3C(=O)CN(C(=O)C(F)(F)F)[C@@H]3CCN(C(=O)C(F)(F)F)C3)O[C@@H]1C2
InChIInChI=1S/C24H32BF6N3O5/c1-21(2)13-9-15(21)22(3)16(10-13)38-25(39-22)17-5-4-7-33(17)18(35)12-34(20(37)24(29,30)31)14-6-8-32(11-14)19(36)23(26,27)28/h13-17H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,22+/m1/s1
InChIKeyQELMYMNEDOBEKZ-OJFWEJMMSA-N
MW567.34 g/mol
LogP2.80
Rot. Bonds4

About 2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide

2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide (PubChem CID 59492155) has the molecular formula C24H32BF6N3O5 and a molecular weight of 567.34 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide
PubChem CID59492155
Molecular FormulaC24H32BF6N3O5
Molecular Weight567.34 g/mol
Exact Mass567.23
IUPAC Name2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide
SMILESCC1(C)[C@@H]2C[C@H]1[C@]1(C)OB([C@@H]3CCCN3C(=O)CN(C(=O)C(F)(F)F)[C@@H]3CCN(C(=O)C(F)(F)F)C3)O[C@@H]1C2
InChIInChI=1S/C24H32BF6N3O5/c1-21(2)13-9-15(21)22(3)16(10-13)38-25(39-22)17-5-4-7-33(17)18(35)12-34(20(37)24(29,30)31)14-6-8-32(11-14)19(36)23(26,27)28/h13-17H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,22+/m1/s1
InChIKeyQELMYMNEDOBEKZ-OJFWEJMMSA-N
XLogP2.80
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide with MolForge

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Related Compounds

2-amino-1-[(2R)-2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 70894744
2-amino-1-[2-[(2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 70894746
2-amino-1-[2-[(2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 59282806
benzyl 3-[[2-oxo-2-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-phenylmethoxycarbonylamino]pyrrolidine-1-carboxylate
CID 70293155
tert-butyl (2S)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carboxylate
CID 11002575
2-[[(3R)-pyrrolidin-3-yl]amino]-1-[2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethanone
CID 59273553
2-methylpropyl (2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carboxylate
CID 10472987
2-(dimethylamino)acetic acid;[(2R)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]boronic acid;(2R)-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine;dihydrochloride
CID 162149006
(2S)-2-(3-hydroxy-1-adamantyl)-1-[(2R)-2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]propan-1-one
CID 158956715
9H-fluoren-9-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[(2R)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
CID 165382102
(2S,6S)-4-cyclohexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 102243641
benzyl N-[(3R,4R)-3-[(2R)-2-[(1R,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carbonyl]piperidin-4-yl]carbamate
CID 58766969

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide (CID 59492155) is 2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide is CC1(C)[C@@H]2C[C@H]1[C@]1(C)OB([C@@H]3CCCN3C(=O)CN(C(=O)C(F)(F)F)[C@@H]3CCN(C(=O)C(F)(F)F)C3)O[C@@H]1C2.
What is the InChIKey of 2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide?
The InChIKey is QELMYMNEDOBEKZ-OJFWEJMMSA-N. The full InChI is InChI=1S/C24H32BF6N3O5/c1-21(2)13-9-15(21)22(3)16(10-13)38-25(39-22)17-5-4-7-33(17)18(35)12-34(20(37)24(29,30)31)14-6-8-32(11-14)19(36)23(26,27)28/h13-17H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,22+/m1/s1.
What are the key properties of 2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide?
2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide has a molecular weight of 567.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-oxo-2-[(2R)-2-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidin-1-yl]ethyl]-N-[(3R)-1-(2,2,2-trifluoroacetyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 59492155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).