benzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate

C28H29NO5 — CID 14429458

IUPACbenzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](CC(=O)OCc1ccccc1)Cc1cccc2ccccc12
InChIInChI=1S/C28H29NO5/c1-19(2)25-18-34-28(32)29(25)27(31)23(16-26(30)33-17-20-9-4-3-5-10-20)15-22-13-8-12-21-11-6-7-14-24(21)22/h3-14,19,23,25H,15-18H2,1-2H3/t23-,25-/m1/s1
InChIKeySYXQKNYSEQXNGC-ILBGXUMGSA-N
MW459.54 g/mol
LogP5.14
Rot. Bonds8

About benzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate

benzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate (PubChem CID 14429458) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is benzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate
PubChem CID14429458
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Namebenzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](CC(=O)OCc1ccccc1)Cc1cccc2ccccc12
InChIInChI=1S/C28H29NO5/c1-19(2)25-18-34-28(32)29(25)27(31)23(16-26(30)33-17-20-9-4-3-5-10-20)15-22-13-8-12-21-11-6-7-14-24(21)22/h3-14,19,23,25H,15-18H2,1-2H3/t23-,25-/m1/s1
InChIKeySYXQKNYSEQXNGC-ILBGXUMGSA-N
XLogP5.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate?
The IUPAC name of benzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate (CID 14429458) is benzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate.
What is the SMILES notation for benzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate?
The canonical SMILES for benzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](CC(=O)OCc1ccccc1)Cc1cccc2ccccc12.
What is the InChIKey of benzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate?
The InChIKey is SYXQKNYSEQXNGC-ILBGXUMGSA-N. The full InChI is InChI=1S/C28H29NO5/c1-19(2)25-18-34-28(32)29(25)27(31)23(16-26(30)33-17-20-9-4-3-5-10-20)15-22-13-8-12-21-11-6-7-14-24(21)22/h3-14,19,23,25H,15-18H2,1-2H3/t23-,25-/m1/s1.
What are the key properties of benzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate?
benzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate has a molecular weight of 459.54 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(naphthalen-1-ylmethyl)-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate is sourced from PubChem (CID 14429458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).