(4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C9H16N2O6 — CID 143288949

IUPAC(4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](C[C@H](O)C[N+](=O)[O-])N1C(=O)O
InChIInChI=1S/C9H16N2O6/c1-9(2)11(8(13)14)6(5-17-9)3-7(12)4-10(15)16/h6-7,12H,3-5H2,1-2H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyBQXPJNKKTUCVFJ-BQBZGAKWSA-N
MW248.23 g/mol
LogP0.13
Rot. Bonds4

About (4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 143288949) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is (4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID143288949
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name(4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@H](C[C@H](O)C[N+](=O)[O-])N1C(=O)O
InChIInChI=1S/C9H16N2O6/c1-9(2)11(8(13)14)6(5-17-9)3-7(12)4-10(15)16/h6-7,12H,3-5H2,1-2H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyBQXPJNKKTUCVFJ-BQBZGAKWSA-N
XLogP0.13
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 22352321
4-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 67188865
(4S)-4-(ethylaminomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 90450549
4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 67191035
(4S)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 57042631
tert-butyl (4S)-4-[(2S)-2-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59173161
(4S)-4-(3-carboxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 68653260
4-(3-methoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 22247795
4-(2,2-dimethylpropanoyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 19385104
(4S)-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 18646911
tert-butyl (4S)-4-(2-hydroxypent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59344945
tert-butyl 4-(2-hydroxypent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 66894405

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 143288949) is (4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OC[C@H](C[C@H](O)C[N+](=O)[O-])N1C(=O)O.
What is the InChIKey of (4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is BQXPJNKKTUCVFJ-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16N2O6/c1-9(2)11(8(13)14)6(5-17-9)3-7(12)4-10(15)16/h6-7,12H,3-5H2,1-2H3,(H,13,14)/t6-,7-/m0/s1.
What are the key properties of (4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 248.23 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S)-2-hydroxy-3-nitropropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 143288949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).