(2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde

C58H61B2F3N2O9 — CID 158921105

IUPAC(2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](CCCB(O)O)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21.O=C(O)[C@@H]1[C@H](CCCB(O)O)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21.O=CC(F)(F)F
InChIInChI=1S/C30H34BNO4.C26H26BNO4.C2HF3O/c1-29(2,3)36-28(33)27-21(12-11-19-31(34)35)20-32(27)30(22-13-5-4-6-14-22)25-17-9-7-15-23(25)24-16-8-10-18-26(24)30;29-25(30)24-18(9-8-16-27(31)32)17-28(24)26(19-10-2-1-3-11-19)22-14-6-4-12-20(22)21-13-5-7-15-23(21)26;3-2(4,5)1-6/h4-10,13-18,21,27,34-35H,11-12,19-20H2,1-3H3;1-7,10-15,18,24,31-32H,8-9,16-17H2,(H,29,30);1H/t21-,27+;18-,24+;/m11./s1
InChIKeyJHVPDXXZRWDHFD-JMGGZLQPSA-N
MW1008.75 g/mol
LogP9.20
Rot. Bonds14

About (2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde

(2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 158921105) has the molecular formula C58H61B2F3N2O9 and a molecular weight of 1008.75 g/mol. Its IUPAC name is (2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde
PubChem CID158921105
Molecular FormulaC58H61B2F3N2O9
Molecular Weight1008.75 g/mol
Exact Mass1008.45
IUPAC Name(2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)[C@@H]1[C@H](CCCB(O)O)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21.O=C(O)[C@@H]1[C@H](CCCB(O)O)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21.O=CC(F)(F)F
InChIInChI=1S/C30H34BNO4.C26H26BNO4.C2HF3O/c1-29(2,3)36-28(33)27-21(12-11-19-31(34)35)20-32(27)30(22-13-5-4-6-14-22)25-17-9-7-15-23(25)24-16-8-10-18-26(24)30;29-25(30)24-18(9-8-16-27(31)32)17-28(24)26(19-10-2-1-3-11-19)22-14-6-4-12-20(22)21-13-5-7-15-23(21)26;3-2(4,5)1-6/h4-10,13-18,21,27,34-35H,11-12,19-20H2,1-3H3;1-7,10-15,18,24,31-32H,8-9,16-17H2,(H,29,30);1H/t21-,27+;18-,24+;/m11./s1
InChIKeyJHVPDXXZRWDHFD-JMGGZLQPSA-N
XLogP9.20
TPSA168.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.75
LogP ≤ 59.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde (CID 158921105) is (2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)[C@@H]1[C@H](CCCB(O)O)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21.O=C(O)[C@@H]1[C@H](CCCB(O)O)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21.O=CC(F)(F)F.
What is the InChIKey of (2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is JHVPDXXZRWDHFD-JMGGZLQPSA-N. The full InChI is InChI=1S/C30H34BNO4.C26H26BNO4.C2HF3O/c1-29(2,3)36-28(33)27-21(12-11-19-31(34)35)20-32(27)30(22-13-5-4-6-14-22)25-17-9-7-15-23(25)24-16-8-10-18-26(24)30;29-25(30)24-18(9-8-16-27(31)32)17-28(24)26(19-10-2-1-3-11-19)22-14-6-4-12-20(22)21-13-5-7-15-23(21)26;3-2(4,5)1-6/h4-10,13-18,21,27,34-35H,11-12,19-20H2,1-3H3;1-7,10-15,18,24,31-32H,8-9,16-17H2,(H,29,30);1H/t21-,27+;18-,24+;/m11./s1.
What are the key properties of (2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde?
(2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1008.75 g/mol, XLogP of 9.20, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3-boronopropyl)-1-(9-phenylfluoren-9-yl)azetidine-2-carboxylic acid;3-[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(9-phenylfluoren-9-yl)azetidin-3-yl]propylboronic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158921105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).