tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid

C46H61NO11 — CID 161389702

IUPACtert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid
SMILESCC(C)(C)OC(=O)CC(CCCOCc1ccccc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.CC(C)(C)OC(=O)CC(CCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C28H35NO6.C18H26O5/c1-28(2,3)35-25(30)18-23(15-10-16-33-19-22-13-8-5-9-14-22)26(31)29-24(20-34-27(29)32)17-21-11-6-4-7-12-21;1-18(2,3)23-16(19)12-15(17(20)21)10-7-11-22-13-14-8-5-4-6-9-14/h4-9,11-14,23-24H,10,15-20H2,1-3H3;4-6,8-9,15H,7,10-13H2,1-3H3,(H,20,21)/t23?,24-;/m1./s1
InChIKeyVSVBGBOQZNYOID-RETUOTIWSA-N
MW803.99 g/mol
LogP8.34
Rot. Bonds20

About tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid

tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid (PubChem CID 161389702) has the molecular formula C46H61NO11 and a molecular weight of 803.99 g/mol. Its IUPAC name is tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Nametert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid
PubChem CID161389702
Molecular FormulaC46H61NO11
Molecular Weight803.99 g/mol
Exact Mass803.42
IUPAC Nametert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid
SMILESCC(C)(C)OC(=O)CC(CCCOCc1ccccc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.CC(C)(C)OC(=O)CC(CCCOCc1ccccc1)C(=O)O
InChIInChI=1S/C28H35NO6.C18H26O5/c1-28(2,3)35-25(30)18-23(15-10-16-33-19-22-13-8-5-9-14-22)26(31)29-24(20-34-27(29)32)17-21-11-6-4-7-12-21;1-18(2,3)23-16(19)12-15(17(20)21)10-7-11-22-13-14-8-5-4-6-9-14/h4-9,11-14,23-24H,10,15-20H2,1-3H3;4-6,8-9,15H,7,10-13H2,1-3H3,(H,20,21)/t23?,24-;/m1./s1
InChIKeyVSVBGBOQZNYOID-RETUOTIWSA-N
XLogP8.34
TPSA154.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.99
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)heptanoate
CID 54302293
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate
CID 126691126
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 10981603
tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
CID 59061299
tert-butyl 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-4,4-dimethylpentanoate
CID 20802578
(4R)-4-benzyl-3-[(2R)-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
CID 10318531
tert-butyl (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[(3-methoxyphenyl)methyl]-4-oxobutanoate
CID 51355179
tert-butyl N-[(4R)-4-benzyl-5-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-5-oxopentyl]carbamate
CID 166831660
benzyl 3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 70043070
benzyl (3R)-3-benzyl-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxobutanoate
CID 18658173
tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate
CID 66586464
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(3S)-2-methyl-6-phenylmethoxyhex-1-en-3-yl]oxypent-4-enoyl]-1,3-oxazolidin-2-one
CID 122227480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid?
The IUPAC name of tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid (CID 161389702) is tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid.
What is the SMILES notation for tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid?
The canonical SMILES for tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid is CC(C)(C)OC(=O)CC(CCCOCc1ccccc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1.CC(C)(C)OC(=O)CC(CCCOCc1ccccc1)C(=O)O.
What is the InChIKey of tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid?
The InChIKey is VSVBGBOQZNYOID-RETUOTIWSA-N. The full InChI is InChI=1S/C28H35NO6.C18H26O5/c1-28(2,3)35-25(30)18-23(15-10-16-33-19-22-13-8-5-9-14-22)26(31)29-24(20-34-27(29)32)17-21-11-6-4-7-12-21;1-18(2,3)23-16(19)12-15(17(20)21)10-7-11-22-13-14-8-5-4-6-9-14/h4-9,11-14,23-24H,10,15-20H2,1-3H3;4-6,8-9,15H,7,10-13H2,1-3H3,(H,20,21)/t23?,24-;/m1./s1.
What are the key properties of tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid?
tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid has a molecular weight of 803.99 g/mol, XLogP of 8.34, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 161389702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).