trans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine

C41H42BNO5 — CID 44606566

IUPACtrans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine
SMILESCOc1ccc(CN[C@@H]2C[C@H]2B2O[C@@H](C(OC)(c3ccccc3)c3ccccc3)[C@H](C(OC)(c3ccccc3)c3ccccc3)O2)cc1
InChIInChI=1S/C41H42BNO5/c1-44-35-26-24-30(25-27-35)29-43-37-28-36(37)42-47-38(40(45-2,31-16-8-4-9-17-31)32-18-10-5-11-19-32)39(48-42)41(46-3,33-20-12-6-13-21-33)34-22-14-7-15-23-34/h4-27,36-39,43H,28-29H2,1-3H3/t36-,37-,38-,39-/m1/s1
InChIKeyWLTAOARIXXCKOA-WRCAVZGJSA-N
MW639.60 g/mol
LogP7.38
Rot. Bonds13

About trans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine

trans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine (PubChem CID 44606566) has the molecular formula C41H42BNO5 and a molecular weight of 639.60 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine
PubChem CID44606566
Molecular FormulaC41H42BNO5
Molecular Weight639.60 g/mol
Exact Mass639.32
IUPAC Nametrans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine
SMILESCOc1ccc(CN[C@@H]2C[C@H]2B2O[C@@H](C(OC)(c3ccccc3)c3ccccc3)[C@H](C(OC)(c3ccccc3)c3ccccc3)O2)cc1
InChIInChI=1S/C41H42BNO5/c1-44-35-26-24-30(25-27-35)29-43-37-28-36(37)42-47-38(40(45-2,31-16-8-4-9-17-31)32-18-10-5-11-19-32)39(48-42)41(46-3,33-20-12-6-13-21-33)34-22-14-7-15-23-34/h4-27,36-39,43H,28-29H2,1-3H3/t36-,37-,38-,39-/m1/s1
InChIKeyWLTAOARIXXCKOA-WRCAVZGJSA-N
XLogP7.38
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine?
The IUPAC name of trans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine (CID 44606566) is trans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine?
The canonical SMILES for trans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine is COc1ccc(CN[C@@H]2C[C@H]2B2O[C@@H](C(OC)(c3ccccc3)c3ccccc3)[C@H](C(OC)(c3ccccc3)c3ccccc3)O2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine?
The InChIKey is WLTAOARIXXCKOA-WRCAVZGJSA-N. The full InChI is InChI=1S/C41H42BNO5/c1-44-35-26-24-30(25-27-35)29-43-37-28-36(37)42-47-38(40(45-2,31-16-8-4-9-17-31)32-18-10-5-11-19-32)39(48-42)41(46-3,33-20-12-6-13-21-33)34-22-14-7-15-23-34/h4-27,36-39,43H,28-29H2,1-3H3/t36-,37-,38-,39-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine?
trans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine has a molecular weight of 639.60 g/mol, XLogP of 7.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-N-[(4-methoxyphenyl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 44606566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).