benzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate

C24H29NO5 — CID 155933473

IUPACbenzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOc1cccc(CC[C@H]2C(=O)O[C@@H](C(C)(C)C)N2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H29NO5/c1-24(2,3)22-25(23(27)29-16-18-9-6-5-7-10-18)20(21(26)30-22)14-13-17-11-8-12-19(15-17)28-4/h5-12,15,20,22H,13-14,16H2,1-4H3/t20-,22-/m0/s1
InChIKeyDQQAALHZTRWNHL-UNMCSNQZSA-N
MW411.50 g/mol
LogP4.56
Rot. Bonds6

About benzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate

benzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 155933473) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is benzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID155933473
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Namebenzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCOc1cccc(CC[C@H]2C(=O)O[C@@H](C(C)(C)C)N2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H29NO5/c1-24(2,3)22-25(23(27)29-16-18-9-6-5-7-10-18)20(21(26)30-22)14-13-17-11-8-12-19(15-17)28-4/h5-12,15,20,22H,13-14,16H2,1-4H3/t20-,22-/m0/s1
InChIKeyDQQAALHZTRWNHL-UNMCSNQZSA-N
XLogP4.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate (CID 155933473) is benzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate is COc1cccc(CC[C@H]2C(=O)O[C@@H](C(C)(C)C)N2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is DQQAALHZTRWNHL-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H29NO5/c1-24(2,3)22-25(23(27)29-16-18-9-6-5-7-10-18)20(21(26)30-22)14-13-17-11-8-12-19(15-17)28-4/h5-12,15,20,22H,13-14,16H2,1-4H3/t20-,22-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-tert-butyl-4-[2-(3-methoxyphenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 155933473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).