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

C27H29NO4 — CID 56991969

IUPACbenzyl (3R)-4-naphthalen-1-yl-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate
SMILESCC(C)[C@H]1COC(=O)N1[C@@H](CC(=O)OCc1ccccc1)Cc1cccc2ccccc12
InChIInChI=1S/C27H29NO4/c1-19(2)25-18-32-27(30)28(25)23(16-26(29)31-17-20-9-4-3-5-10-20)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
InChIKeyWJIROBRTNOHWOL-ILBGXUMGSA-N
MW431.53 g/mol
LogP5.36
Rot. Bonds8

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

benzyl (3R)-4-naphthalen-1-yl-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate (PubChem CID 56991969) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is benzyl (3R)-4-naphthalen-1-yl-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate.

Molecular Properties

Compound Namebenzyl (3R)-4-naphthalen-1-yl-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate
PubChem CID56991969
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Namebenzyl (3R)-4-naphthalen-1-yl-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate
SMILESCC(C)[C@H]1COC(=O)N1[C@@H](CC(=O)OCc1ccccc1)Cc1cccc2ccccc12
InChIInChI=1S/C27H29NO4/c1-19(2)25-18-32-27(30)28(25)23(16-26(29)31-17-20-9-4-3-5-10-20)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
InChIKeyWJIROBRTNOHWOL-ILBGXUMGSA-N
XLogP5.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-4-naphthalen-1-yl-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate?
The IUPAC name of benzyl (3R)-4-naphthalen-1-yl-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate (CID 56991969) is benzyl (3R)-4-naphthalen-1-yl-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate.
What is the SMILES notation for benzyl (3R)-4-naphthalen-1-yl-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate?
The canonical SMILES for benzyl (3R)-4-naphthalen-1-yl-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate is CC(C)[C@H]1COC(=O)N1[C@@H](CC(=O)OCc1ccccc1)Cc1cccc2ccccc12.
What is the InChIKey of benzyl (3R)-4-naphthalen-1-yl-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate?
The InChIKey is WJIROBRTNOHWOL-ILBGXUMGSA-N. The full InChI is InChI=1S/C27H29NO4/c1-19(2)25-18-32-27(30)28(25)23(16-26(29)31-17-20-9-4-3-5-10-20)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)-4-naphthalen-1-yl-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate?
benzyl (3R)-4-naphthalen-1-yl-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate has a molecular weight of 431.53 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-4-naphthalen-1-yl-3-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate is sourced from PubChem (CID 56991969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).