benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate

C28H28INO4 — CID 11365118

IUPACbenzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N(C(=O)OCc2ccccc2)[C@H]1CCCCI
InChIInChI=1S/C28H28INO4/c29-19-11-10-18-24-27(31)34-26(23-16-8-3-9-17-23)25(22-14-6-2-7-15-22)30(24)28(32)33-20-21-12-4-1-5-13-21/h1-9,12-17,24-26H,10-11,18-20H2/t24-,25-,26+/m0/s1
InChIKeyFTIRNALLQMLEKT-KKUQBAQOSA-N
MW569.44 g/mol
LogP6.64
Rot. Bonds8

About benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate

benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate (PubChem CID 11365118) has the molecular formula C28H28INO4 and a molecular weight of 569.44 g/mol. Its IUPAC name is benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
PubChem CID11365118
Molecular FormulaC28H28INO4
Molecular Weight569.44 g/mol
Exact Mass569.11
IUPAC Namebenzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESO=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N(C(=O)OCc2ccccc2)[C@H]1CCCCI
InChIInChI=1S/C28H28INO4/c29-19-11-10-18-24-27(31)34-26(23-16-8-3-9-17-23)25(22-14-6-2-7-15-22)30(24)28(32)33-20-21-12-4-1-5-13-21/h1-9,12-17,24-26H,10-11,18-20H2/t24-,25-,26+/m0/s1
InChIKeyFTIRNALLQMLEKT-KKUQBAQOSA-N
XLogP6.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.44
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate
CID 10875824
benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11202040
benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 10033248
benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 15513782
3-(2-methyl-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl)propanoic acid
CID 23252650
benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 134884357
tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 10454077
benzyl 2,4-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10198836
1-O-benzyl 3-O-methyl (2R,3S,4S,5R)-4,5-bis(hydroxymethyl)-2-phenylpyrrolidine-1,3-dicarboxylate
CID 24807598
benzyl (2S,3S,5S,6R)-2-(2-methoxy-2-oxoethyl)-3-(2-methylpropyl)-5,6-diphenylmorpholine-4-carboxylate
CID 10983932
benzyl (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate
CID 70304033
benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 146465305

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The IUPAC name of benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate (CID 11365118) is benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate.
What is the SMILES notation for benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The canonical SMILES for benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate is O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N(C(=O)OCc2ccccc2)[C@H]1CCCCI.
What is the InChIKey of benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The InChIKey is FTIRNALLQMLEKT-KKUQBAQOSA-N. The full InChI is InChI=1S/C28H28INO4/c29-19-11-10-18-24-27(31)34-26(23-16-8-3-9-17-23)25(22-14-6-2-7-15-22)30(24)28(32)33-20-21-12-4-1-5-13-21/h1-9,12-17,24-26H,10-11,18-20H2/t24-,25-,26+/m0/s1.
What are the key properties of benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate has a molecular weight of 569.44 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate is sourced from PubChem (CID 11365118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).