[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate

C38H49BF2N4O6 — CID 153277833

IUPAC[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NC(=O)OC[C@@]4(C)CCCN4C(=O)C(C#N)=CC(C)(C)N4CCC(F)(F)C4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C38H49BF2N4O6/c1-34(2,44-15-13-38(40,41)22-44)19-25(20-42)32(46)45-14-9-12-36(45,5)23-49-33(47)43-31(16-24-21-48-28-11-8-7-10-27(24)28)39-50-30-18-26-17-29(35(26,3)4)37(30,6)51-39/h7-8,10-11,19,21,26,29-31H,9,12-18,22-23H2,1-6H3,(H,43,47)/t26-,29-,30+,31-,36+,37-/m0/s1
InChIKeyGXUDMEBNLDWUBG-WXGSTQASSA-N
MW706.64 g/mol
LogP6.29
Rot. Bonds9

About [(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate

[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate (PubChem CID 153277833) has the molecular formula C38H49BF2N4O6 and a molecular weight of 706.64 g/mol. Its IUPAC name is [(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate.

Molecular Properties

Compound Name[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
PubChem CID153277833
Molecular FormulaC38H49BF2N4O6
Molecular Weight706.64 g/mol
Exact Mass706.37
IUPAC Name[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NC(=O)OC[C@@]4(C)CCCN4C(=O)C(C#N)=CC(C)(C)N4CCC(F)(F)C4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C38H49BF2N4O6/c1-34(2,44-15-13-38(40,41)22-44)19-25(20-42)32(46)45-14-9-12-36(45,5)23-49-33(47)43-31(16-24-21-48-28-11-8-7-10-27(24)28)39-50-30-18-26-17-29(35(26,3)4)37(30,6)51-39/h7-8,10-11,19,21,26,29-31H,9,12-18,22-23H2,1-6H3,(H,43,47)/t26-,29-,30+,31-,36+,37-/m0/s1
InChIKeyGXUDMEBNLDWUBG-WXGSTQASSA-N
XLogP6.29
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.64
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?
The IUPAC name of [(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate (CID 153277833) is [(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate.
What is the SMILES notation for [(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?
The canonical SMILES for [(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate is CC1(C)[C@@H]2C[C@H]3OB([C@H](Cc4coc5ccccc45)NC(=O)OC[C@@]4(C)CCCN4C(=O)C(C#N)=CC(C)(C)N4CCC(F)(F)C4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of [(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?
The InChIKey is GXUDMEBNLDWUBG-WXGSTQASSA-N. The full InChI is InChI=1S/C38H49BF2N4O6/c1-34(2,44-15-13-38(40,41)22-44)19-25(20-42)32(46)45-14-9-12-36(45,5)23-49-33(47)43-31(16-24-21-48-28-11-8-7-10-27(24)28)39-50-30-18-26-17-29(35(26,3)4)37(30,6)51-39/h7-8,10-11,19,21,26,29-31H,9,12-18,22-23H2,1-6H3,(H,43,47)/t26-,29-,30+,31-,36+,37-/m0/s1.
What are the key properties of [(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate?
[(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate has a molecular weight of 706.64 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-2-methylpyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate is sourced from PubChem (CID 153277833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).