(4R)-4-ethyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-2-carbaldehyde

C13H20N2O2 — CID 174596788

IUPAC(4R)-4-ethyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-2-carbaldehyde
SMILESCC[C@@]1(CCc2cccn2C)COC(C=O)N1
InChIInChI=1S/C13H20N2O2/c1-3-13(10-17-12(9-16)14-13)7-6-11-5-4-8-15(11)2/h4-5,8-9,12,14H,3,6-7,10H2,1-2H3/t12?,13-/m1/s1
InChIKeyXMEVPWDNZMOSAS-ZGTCLIOFSA-N
MW236.31 g/mol
LogP1.25
Rot. Bonds5

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

(4R)-4-ethyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174596788) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4R)-4-ethyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name(4R)-4-ethyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-2-carbaldehyde
PubChem CID174596788
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(4R)-4-ethyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-2-carbaldehyde
SMILESCC[C@@]1(CCc2cccn2C)COC(C=O)N1
InChIInChI=1S/C13H20N2O2/c1-3-13(10-17-12(9-16)14-13)7-6-11-5-4-8-15(11)2/h4-5,8-9,12,14H,3,6-7,10H2,1-2H3/t12?,13-/m1/s1
InChIKeyXMEVPWDNZMOSAS-ZGTCLIOFSA-N
XLogP1.25
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of (4R)-4-ethyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-2-carbaldehyde (CID 174596788) is (4R)-4-ethyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for (4R)-4-ethyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for (4R)-4-ethyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-2-carbaldehyde is CC[C@@]1(CCc2cccn2C)COC(C=O)N1.
What is the InChIKey of (4R)-4-ethyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is XMEVPWDNZMOSAS-ZGTCLIOFSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-13(10-17-12(9-16)14-13)7-6-11-5-4-8-15(11)2/h4-5,8-9,12,14H,3,6-7,10H2,1-2H3/t12?,13-/m1/s1.
What are the key properties of (4R)-4-ethyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-2-carbaldehyde?
(4R)-4-ethyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 236.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethyl-4-[2-(1-methylpyrrol-2-yl)ethyl]-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174596788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).