benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate

C29H39NO6 — CID 70081118

IUPACbenzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)CC1C(COCCCc2ccccc2)OC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C29H39NO6/c1-28(2,3)36-26(31)19-24-25(21-33-18-12-17-22-13-8-6-9-14-22)35-29(4,5)30(24)27(32)34-20-23-15-10-7-11-16-23/h6-11,13-16,24-25H,12,17-21H2,1-5H3
InChIKeyKYDQKOSXTKFZMX-UHFFFAOYSA-N
MW497.63 g/mol
LogP5.51
Rot. Bonds10

About benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate

benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 70081118) has the molecular formula C29H39NO6 and a molecular weight of 497.63 g/mol. Its IUPAC name is benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID70081118
Molecular FormulaC29H39NO6
Molecular Weight497.63 g/mol
Exact Mass497.28
IUPAC Namebenzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)CC1C(COCCCc2ccccc2)OC(C)(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C29H39NO6/c1-28(2,3)36-26(31)19-24-25(21-33-18-12-17-22-13-8-6-9-14-22)35-29(4,5)30(24)27(32)34-20-23-15-10-7-11-16-23/h6-11,13-16,24-25H,12,17-21H2,1-5H3
InChIKeyKYDQKOSXTKFZMX-UHFFFAOYSA-N
XLogP5.51
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butoxycarbonyl-trans-4-hydroxy-D-proline diphenylmethyl ester
CID 10548832
(S)-3-Benzyl 5-methyl 2,2-dimethyloxazolidine-3,5-dicarboxylate
CID 15127540
Z-L-Aspartic acid beta-tert.butyl ester N-carboxyan
CID 75409801
n-Boc-cis-4-hydroxy-d-proline diphenylmethyl ester
CID 139879009
(4S)-3-[(2R,3S)-2-ethoxy-5-oxo-2-(phenylmethoxymethyl)oxolan-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 396645
dibenzyl (2R,3R,4R)-3-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate
CID 68284054
Benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-[(2,3,5,6-tetrafluorophenoxy)methyl]-1,3-oxazolidine-3-carboxylate
CID 88139191
dibenzyl (2R,3R,4R)-3-fluoro-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate
CID 90020370
Dibenzyl 3-fluoro-4-prop-2-enoxypyrrolidine-1,2-dicarboxylate
CID 90020543
Dibenzyl 2-fluoro-4-methoxypyrrolidine-1,2-dicarboxylate
CID 141341353
tert-butyl (3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6,6,6-trifluoro-5-phenylmethoxyhexanoate
CID 144615099
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-[[(E)-6-ethoxy-6-oxohex-2-enoxy]methyl]-4-fluoropyrrolidine-1,2-dicarboxylate
CID 163226065

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate (CID 70081118) is benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)CC1C(COCCCc2ccccc2)OC(C)(C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is KYDQKOSXTKFZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO6/c1-28(2,3)36-26(31)19-24-25(21-33-18-12-17-22-13-8-6-9-14-22)35-29(4,5)30(24)27(32)34-20-23-15-10-7-11-16-23/h6-11,13-16,24-25H,12,17-21H2,1-5H3.
What are the key properties of benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate?
benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 497.63 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(3-phenylpropoxymethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70081118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).