(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid

C14H25NO5 — CID 70021710

IUPAC(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-7-8-14(10(16)17)9-19-13(5,6)15(14)11(18)20-12(2,3)4/h7-9H2,1-6H3,(H,16,17)/t14-/m0/s1
InChIKeyCQUANABCJRTLPQ-AWEZNQCLSA-N
MW287.36 g/mol
LogP2.61
Rot. Bonds3

About (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid

(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 70021710) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid
PubChem CID70021710
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO5/c1-7-8-14(10(16)17)9-19-13(5,6)15(14)11(18)20-12(2,3)4/h7-9H2,1-6H3,(H,16,17)/t14-/m0/s1
InChIKeyCQUANABCJRTLPQ-AWEZNQCLSA-N
XLogP2.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid (CID 70021710) is (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid is CCC[C@@]1(C(=O)O)COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is CQUANABCJRTLPQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H25NO5/c1-7-8-14(10(16)17)9-19-13(5,6)15(14)11(18)20-12(2,3)4/h7-9H2,1-6H3,(H,16,17)/t14-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid?
(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-propyl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 70021710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).