methyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate

C16H26N2O3 — CID 68861410

IUPACmethyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N1[C@H](C)CO[C@]1(CCc1cccn1C)C(C)C
InChIInChI=1S/C16H26N2O3/c1-12(2)16(9-8-14-7-6-10-17(14)4)18(15(19)20-5)13(3)11-21-16/h6-7,10,12-13H,8-9,11H2,1-5H3/t13-,16-/m1/s1
InChIKeyJEZIBTWLVLXVGT-CZUORRHYSA-N
MW294.39 g/mol
LogP2.80
Rot. Bonds4

About methyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate

methyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate (PubChem CID 68861410) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate
PubChem CID68861410
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Namemethyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N1[C@H](C)CO[C@]1(CCc1cccn1C)C(C)C
InChIInChI=1S/C16H26N2O3/c1-12(2)16(9-8-14-7-6-10-17(14)4)18(15(19)20-5)13(3)11-21-16/h6-7,10,12-13H,8-9,11H2,1-5H3/t13-,16-/m1/s1
InChIKeyJEZIBTWLVLXVGT-CZUORRHYSA-N
XLogP2.80
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of methyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate (CID 68861410) is methyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate is COC(=O)N1[C@H](C)CO[C@]1(CCc1cccn1C)C(C)C.
What is the InChIKey of methyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JEZIBTWLVLXVGT-CZUORRHYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12(2)16(9-8-14-7-6-10-17(14)4)18(15(19)20-5)13(3)11-21-16/h6-7,10,12-13H,8-9,11H2,1-5H3/t13-,16-/m1/s1.
What are the key properties of methyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate?
methyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-methyl-2-[2-(1-methylpyrrol-2-yl)ethyl]-2-propan-2-yl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 68861410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).