(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-phenylpropanamide

C29H34BNO4 — CID 140861650

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-phenylpropanamide
SMILESC[C@@H](C(=O)N[C@@H](Cc1coc2ccccc12)B1O[C@@H]2CC3C[C@@H](C3(C)C)[C@]2(C)O1)c1ccccc1
InChIInChI=1S/C29H34BNO4/c1-18(19-10-6-5-7-11-19)27(32)31-26(14-20-17-33-23-13-9-8-12-22(20)23)30-34-25-16-21-15-24(28(21,2)3)29(25,4)35-30/h5-13,17-18,21,24-26H,14-16H2,1-4H3,(H,31,32)/t18-,21?,24+,25-,26+,29+/m1/s1
InChIKeyQYIDQYDGXCBAAL-GXJNVPBESA-N
MW471.41 g/mol
LogP5.53
Rot. Bonds6

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-phenylpropanamide

(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-phenylpropanamide (PubChem CID 140861650) has the molecular formula C29H34BNO4 and a molecular weight of 471.41 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-phenylpropanamide.

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-phenylpropanamide
PubChem CID140861650
Molecular FormulaC29H34BNO4
Molecular Weight471.41 g/mol
Exact Mass471.26
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-phenylpropanamide
SMILESC[C@@H](C(=O)N[C@@H](Cc1coc2ccccc12)B1O[C@@H]2CC3C[C@@H](C3(C)C)[C@]2(C)O1)c1ccccc1
InChIInChI=1S/C29H34BNO4/c1-18(19-10-6-5-7-11-19)27(32)31-26(14-20-17-33-23-13-9-8-12-22(20)23)30-34-25-16-21-15-24(28(21,2)3)29(25,4)35-30/h5-13,17-18,21,24-26H,14-16H2,1-4H3,(H,31,32)/t18-,21?,24+,25-,26+,29+/m1/s1
InChIKeyQYIDQYDGXCBAAL-GXJNVPBESA-N
XLogP5.53
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.41
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenylpropanamide 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-phenylpropanamide?
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-phenylpropanamide (CID 140861650) 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-phenylpropanamide.
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-phenylpropanamide?
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-phenylpropanamide is C[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-phenylpropanamide?
The InChIKey is QYIDQYDGXCBAAL-GXJNVPBESA-N. The full InChI is InChI=1S/C29H34BNO4/c1-18(19-10-6-5-7-11-19)27(32)31-26(14-20-17-33-23-13-9-8-12-22(20)23)30-34-25-16-21-15-24(28(21,2)3)29(25,4)35-30/h5-13,17-18,21,24-26H,14-16H2,1-4H3,(H,31,32)/t18-,21?,24+,25-,26+,29+/m1/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-phenylpropanamide?
(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-phenylpropanamide has a molecular weight of 471.41 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylpropanamide is sourced from PubChem (CID 140861650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).