(2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide

C29H34BNO5 — CID 140861698

IUPAC(2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide
SMILESCO[C@@H](C(=O)N[C@@H](Cc1coc2ccccc12)B1O[C@@H]2CC3C[C@@H](C3(C)C)[C@]2(C)O1)c1ccccc1
InChIInChI=1S/C29H34BNO5/c1-28(2)20-15-23(28)29(3)24(16-20)35-30(36-29)25(14-19-17-34-22-13-9-8-12-21(19)22)31-27(32)26(33-4)18-10-6-5-7-11-18/h5-13,17,20,23-26H,14-16H2,1-4H3,(H,31,32)/t20?,23-,24+,25-,26+,29-/m0/s1
InChIKeyVYRWVBKLAFFIDV-JTMIWMKWSA-N
MW487.41 g/mol
LogP5.12
Rot. Bonds7

About (2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide

(2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide (PubChem CID 140861698) has the molecular formula C29H34BNO5 and a molecular weight of 487.41 g/mol. Its IUPAC name is (2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide
PubChem CID140861698
Molecular FormulaC29H34BNO5
Molecular Weight487.41 g/mol
Exact Mass487.25
IUPAC Name(2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide
SMILESCO[C@@H](C(=O)N[C@@H](Cc1coc2ccccc12)B1O[C@@H]2CC3C[C@@H](C3(C)C)[C@]2(C)O1)c1ccccc1
InChIInChI=1S/C29H34BNO5/c1-28(2)20-15-23(28)29(3)24(16-20)35-30(36-29)25(14-19-17-34-22-13-9-8-12-21(19)22)31-27(32)26(33-4)18-10-6-5-7-11-18/h5-13,17,20,23-26H,14-16H2,1-4H3,(H,31,32)/t20?,23-,24+,25-,26+,29-/m0/s1
InChIKeyVYRWVBKLAFFIDV-JTMIWMKWSA-N
XLogP5.12
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide?
The IUPAC name of (2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide (CID 140861698) is (2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide.
What is the SMILES notation for (2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide?
The canonical SMILES for (2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide is CO[C@@H](C(=O)N[C@@H](Cc1coc2ccccc12)B1O[C@@H]2CC3C[C@@H](C3(C)C)[C@]2(C)O1)c1ccccc1.
What is the InChIKey of (2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide?
The InChIKey is VYRWVBKLAFFIDV-JTMIWMKWSA-N. The full InChI is InChI=1S/C29H34BNO5/c1-28(2)20-15-23(28)29(3)24(16-20)35-30(36-29)25(14-19-17-34-22-13-9-8-12-21(19)22)31-27(32)26(33-4)18-10-6-5-7-11-18/h5-13,17,20,23-26H,14-16H2,1-4H3,(H,31,32)/t20?,23-,24+,25-,26+,29-/m0/s1.
What are the key properties of (2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide?
(2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide has a molecular weight of 487.41 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxy-2-phenylacetamide is sourced from PubChem (CID 140861698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).