(4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C11H21NO3S — CID 118310757

IUPAC(4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCCCCSC[C@H]1COC(C)(C)N1C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-5-6-16-8-9-7-15-11(2,3)12(9)10(13)14/h9H,4-8H2,1-3H3,(H,13,14)/t9-/m1/s1
InChIKeySFIXKRVBNNKQCI-SECBINFHSA-N
MW247.36 g/mol
LogP2.63
Rot. Bonds5

About (4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 118310757) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is (4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID118310757
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name(4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCCCCSC[C@H]1COC(C)(C)N1C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-5-6-16-8-9-7-15-11(2,3)12(9)10(13)14/h9H,4-8H2,1-3H3,(H,13,14)/t9-/m1/s1
InChIKeySFIXKRVBNNKQCI-SECBINFHSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 118310757) is (4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CCCCSC[C@H]1COC(C)(C)N1C(=O)O.
What is the InChIKey of (4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is SFIXKRVBNNKQCI-SECBINFHSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-4-5-6-16-8-9-7-15-11(2,3)12(9)10(13)14/h9H,4-8H2,1-3H3,(H,13,14)/t9-/m1/s1.
What are the key properties of (4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 247.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 118310757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).