(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid

C9H15NO5 — CID 67558381

IUPAC(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1OCC[C@H]1C(=O)O
InChIInChI=1S/C9H15NO5/c1-9(2,3)15-8(13)10-6(7(11)12)4-5-14-10/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m0/s1
InChIKeyFQNQHKBAZFREIU-LURJTMIESA-N
MW217.22 g/mol
LogP1.01
Rot. Bonds1

About (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid

(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid (PubChem CID 67558381) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid
PubChem CID67558381
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1OCC[C@H]1C(=O)O
InChIInChI=1S/C9H15NO5/c1-9(2,3)15-8(13)10-6(7(11)12)4-5-14-10/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m0/s1
InChIKeyFQNQHKBAZFREIU-LURJTMIESA-N
XLogP1.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid
CID 91664287
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
tert-butyl (3S)-3-(cyclohexylidenemethyl)-1,2-oxazolidine-2-carboxylate
CID 134942902
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
(5R)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 57249393
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolidine-3-carboxylic acid
CID 174671152
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (3S)-3-(cyclohexylidenemethyl)oxazinane-2-carboxylate
CID 134858489
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid (CID 67558381) is (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1OCC[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid?
The InChIKey is FQNQHKBAZFREIU-LURJTMIESA-N. The full InChI is InChI=1S/C9H15NO5/c1-9(2,3)15-8(13)10-6(7(11)12)4-5-14-10/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid?
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 67558381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).