benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate

C37H46BNO5 — CID 138973240

IUPACbenzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
SMILESC=C(B1OC(C)(C)C(C)(C)O1)[C@H](C1CCCCC1)[C@@](Nc1ccc(OC)cc1)(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C37H46BNO5/c1-27(38-43-35(2,3)36(4,5)44-38)33(29-18-12-8-13-19-29)37(30-20-14-9-15-21-30,39-31-22-24-32(41-6)25-23-31)34(40)42-26-28-16-10-7-11-17-28/h7,9-11,14-17,20-25,29,33,39H,1,8,12-13,18-19,26H2,2-6H3/t33-,37-/m1/s1
InChIKeyHJPADZYYOVSIAR-PZSMLTKBSA-N
MW595.59 g/mol
LogP8.13
Rot. Bonds11

About benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate

benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate (PubChem CID 138973240) has the molecular formula C37H46BNO5 and a molecular weight of 595.59 g/mol. Its IUPAC name is benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
PubChem CID138973240
Molecular FormulaC37H46BNO5
Molecular Weight595.59 g/mol
Exact Mass595.35
IUPAC Namebenzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate
SMILESC=C(B1OC(C)(C)C(C)(C)O1)[C@H](C1CCCCC1)[C@@](Nc1ccc(OC)cc1)(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C37H46BNO5/c1-27(38-43-35(2,3)36(4,5)44-38)33(29-18-12-8-13-19-29)37(30-20-14-9-15-21-30,39-31-22-24-32(41-6)25-23-31)34(40)42-26-28-16-10-7-11-17-28/h7,9-11,14-17,20-25,29,33,39H,1,8,12-13,18-19,26H2,2-6H3/t33-,37-/m1/s1
InChIKeyHJPADZYYOVSIAR-PZSMLTKBSA-N
XLogP8.13
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.59
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate with MolForge

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Related Compounds

propan-2-yl (2S)-3-cyclopentyl-2-(4-methoxyanilino)-2-phenylpropanoate
CID 171394262
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
3-O-benzyl 1-O-methyl 2,2-dicyclohexylpropanedioate
CID 175180069
propan-2-yl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(4-methoxyanilino)-2-phenylacetate
CID 171394249
benzyl 4-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365770
benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate
CID 171111809
benzyl (2S)-2-acetamido-2-cyclopentylacetate
CID 155326038
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
(2S)-1,2-dicyclohexyl-2-(4-methoxyanilino)ethanone
CID 134950990
2-phenylpropan-2-yl 2-cyclohexyl-3-methylbutanoate
CID 23516255
methyl 4-[(Z)-1-cyclohexyl-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]benzoate
CID 135062354

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate?
The IUPAC name of benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate (CID 138973240) is benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate.
What is the SMILES notation for benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate?
The canonical SMILES for benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate is C=C(B1OC(C)(C)C(C)(C)O1)[C@H](C1CCCCC1)[C@@](Nc1ccc(OC)cc1)(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate?
The InChIKey is HJPADZYYOVSIAR-PZSMLTKBSA-N. The full InChI is InChI=1S/C37H46BNO5/c1-27(38-43-35(2,3)36(4,5)44-38)33(29-18-12-8-13-19-29)37(30-20-14-9-15-21-30,39-31-22-24-32(41-6)25-23-31)34(40)42-26-28-16-10-7-11-17-28/h7,9-11,14-17,20-25,29,33,39H,1,8,12-13,18-19,26H2,2-6H3/t33-,37-/m1/s1.
What are the key properties of benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate?
benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate has a molecular weight of 595.59 g/mol, XLogP of 8.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-3-cyclohexyl-2-(4-methoxyanilino)-2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enoate is sourced from PubChem (CID 138973240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).