benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate

C28H28N2O5 — CID 70149500

IUPACbenzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESO=C1OCN(C(=O)OCc2ccccc2)[C@H]1CCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H28N2O5/c31-26(29(18-22-10-4-1-5-11-22)19-23-12-6-2-7-13-23)17-16-25-27(32)35-21-30(25)28(33)34-20-24-14-8-3-9-15-24/h1-15,25H,16-21H2/t25-/m0/s1
InChIKeyYKXSWKYVPKSANI-VWLOTQADSA-N
MW472.54 g/mol
LogP4.52
Rot. Bonds9

About benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 70149500) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID70149500
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Namebenzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESO=C1OCN(C(=O)OCc2ccccc2)[C@H]1CCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C28H28N2O5/c31-26(29(18-22-10-4-1-5-11-22)19-23-12-6-2-7-13-23)17-16-25-27(32)35-21-30(25)28(33)34-20-24-14-8-3-9-15-24/h1-15,25H,16-21H2/t25-/m0/s1
InChIKeyYKXSWKYVPKSANI-VWLOTQADSA-N
XLogP4.52
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4R)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]pentanoic acid
CID 139786436
benzyl (4S)-4-[5-(1,3-dioxolan-2-yl)-3-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 15669878
benzyl (4R)-5-oxo-4-(sulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 101064250
benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 67707384
benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 174342570
benzyl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 14596285
benzyl (4S)-4-(2-diethoxyphosphanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 67742203
benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 59168843
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
9H-fluoren-9-ylmethyl (4S)-5-oxo-4-(3-oxo-3-phenylmethoxypropyl)-1,3-oxazolidine-3-carboxylate
CID 102109508
benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10947705
benzyl (4S)-4-(2-benzhydryloxy-2-oxoethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 101038526

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate (CID 70149500) is benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate is O=C1OCN(C(=O)OCc2ccccc2)[C@H]1CCC(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is YKXSWKYVPKSANI-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N2O5/c31-26(29(18-22-10-4-1-5-11-22)19-23-12-6-2-7-13-23)17-16-25-27(32)35-21-30(25)28(33)34-20-24-14-8-3-9-15-24/h1-15,25H,16-21H2/t25-/m0/s1.
What are the key properties of benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70149500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).