[(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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

C37H47BF2N4O6 — CID 165098293

IUPAC[(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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)O[C@H]4CCCN(C(=O)/C(C#N)=C/C(C)(C)N5CCC(F)(F)C5)C4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C37H47BF2N4O6/c1-34(2,44-14-12-37(39,40)22-44)18-24(19-41)32(45)43-13-8-9-26(20-43)48-33(46)42-31(15-23-21-47-28-11-7-6-10-27(23)28)38-49-30-17-25-16-29(35(25,3)4)36(30,5)50-38/h6-7,10-11,18,21,25-26,29-31H,8-9,12-17,20,22H2,1-5H3,(H,42,46)/b24-18+/t25-,26-,29-,30+,31-,36-/m0/s1
InChIKeyXWUFLEMMDUNZOC-AQNZUCJRSA-N
MW692.61 g/mol
LogP5.90
Rot. Bonds8

About [(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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

[(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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 165098293) has the molecular formula C37H47BF2N4O6 and a molecular weight of 692.61 g/mol. Its IUPAC name is [(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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[(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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 CID165098293
Molecular FormulaC37H47BF2N4O6
Molecular Weight692.61 g/mol
Exact Mass692.36
IUPAC Name[(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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)O[C@H]4CCCN(C(=O)/C(C#N)=C/C(C)(C)N5CCC(F)(F)C5)C4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C37H47BF2N4O6/c1-34(2,44-14-12-37(39,40)22-44)18-24(19-41)32(45)43-13-8-9-26(20-43)48-33(46)42-31(15-23-21-47-28-11-7-6-10-27(23)28)38-49-30-17-25-16-29(35(25,3)4)36(30,5)50-38/h6-7,10-11,18,21,25-26,29-31H,8-9,12-17,20,22H2,1-5H3,(H,42,46)/b24-18+/t25-,26-,29-,30+,31-,36-/m0/s1
InChIKeyXWUFLEMMDUNZOC-AQNZUCJRSA-N
XLogP5.90
TPSA117.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.61
LogP ≤ 55.90
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 [(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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 [(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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 165098293) is [(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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 [(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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 [(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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)O[C@H]4CCCN(C(=O)/C(C#N)=C/C(C)(C)N5CCC(F)(F)C5)C4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of [(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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 XWUFLEMMDUNZOC-AQNZUCJRSA-N. The full InChI is InChI=1S/C37H47BF2N4O6/c1-34(2,44-14-12-37(39,40)22-44)18-24(19-41)32(45)43-13-8-9-26(20-43)48-33(46)42-31(15-23-21-47-28-11-7-6-10-27(23)28)38-49-30-17-25-16-29(35(25,3)4)36(30,5)50-38/h6-7,10-11,18,21,25-26,29-31H,8-9,12-17,20,22H2,1-5H3,(H,42,46)/b24-18+/t25-,26-,29-,30+,31-,36-/m0/s1.
What are the key properties of [(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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?
[(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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 692.61 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(E)-2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]piperidin-3-yl] 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 165098293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).