4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C17H29NO4 — CID 70977444

IUPAC4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC(C)(C)C1CC=C([C@@H](O)C2COC(C)(C)N2C(=O)O)CC1
InChIInChI=1S/C17H29NO4/c1-16(2,3)12-8-6-11(7-9-12)14(19)13-10-22-17(4,5)18(13)15(20)21/h6,12-14,19H,7-10H2,1-5H3,(H,20,21)/t12?,13?,14-/m1/s1
InChIKeyIVWXUGHYYOLAOC-JXQTWKCFSA-N
MW311.42 g/mol
LogP3.23
Rot. Bonds2

About 4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 70977444) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID70977444
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC(C)(C)C1CC=C([C@@H](O)C2COC(C)(C)N2C(=O)O)CC1
InChIInChI=1S/C17H29NO4/c1-16(2,3)12-8-6-11(7-9-12)14(19)13-10-22-17(4,5)18(13)15(20)21/h6,12-14,19H,7-10H2,1-5H3,(H,20,21)/t12?,13?,14-/m1/s1
InChIKeyIVWXUGHYYOLAOC-JXQTWKCFSA-N
XLogP3.23
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of 4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 70977444) is 4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for 4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for 4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC(C)(C)C1CC=C([C@@H](O)C2COC(C)(C)N2C(=O)O)CC1.
What is the InChIKey of 4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is IVWXUGHYYOLAOC-JXQTWKCFSA-N. The full InChI is InChI=1S/C17H29NO4/c1-16(2,3)12-8-6-11(7-9-12)14(19)13-10-22-17(4,5)18(13)15(20)21/h6,12-14,19H,7-10H2,1-5H3,(H,20,21)/t12?,13?,14-/m1/s1.
What are the key properties of 4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 311.42 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-(4-tert-butylcyclohexen-1-yl)-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 70977444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).