(2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid

C14H23NO6 — CID 10518387

IUPAC(2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid
SMILESCOC(=O)CCCC(=O)N1[C@H](C(=O)O)CO[C@@H]1C(C)(C)C
InChIInChI=1S/C14H23NO6/c1-14(2,3)13-15(9(8-21-13)12(18)19)10(16)6-5-7-11(17)20-4/h9,13H,5-8H2,1-4H3,(H,18,19)/t9-,13+/m0/s1
InChIKeyBACPYPOOTWYEGO-TVQRCGJNSA-N
MW301.34 g/mol
LogP1.01
Rot. Bonds5

About (2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid

(2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid (PubChem CID 10518387) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid
PubChem CID10518387
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name(2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid
SMILESCOC(=O)CCCC(=O)N1[C@H](C(=O)O)CO[C@@H]1C(C)(C)C
InChIInChI=1S/C14H23NO6/c1-14(2,3)13-15(9(8-21-13)12(18)19)10(16)6-5-7-11(17)20-4/h9,13H,5-8H2,1-4H3,(H,18,19)/t9-,13+/m0/s1
InChIKeyBACPYPOOTWYEGO-TVQRCGJNSA-N
XLogP1.01
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylate
CID 10805271
(2R,4S)-2-tert-butyl-3-(2-phenylacetyl)-1,3-oxazolidine-4-carboxylic acid
CID 10851122
methyl 5-[(3R,5R)-3-methyl-5-phenylmorpholin-4-yl]-5-oxopentanoate
CID 124890114
dimethyl pentanedioate;hydrochloride
CID 175168861
methyl 5,5-dihydroxyheptanoate
CID 174405029
methyl 6-(oxiran-2-yl)hexanoate
CID 71401806
azane;methyl 5,5-dimethylheptanoate
CID 174428113
methyl 5,5-dimethyl-9-oxodecanoate
CID 549826
methyl 5-[4-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]-5-oxopentanoate
CID 25450495
methyl 5-hydroxy-5-hydroxysulfanylhexanoate
CID 130285719
methyl (2R,4S)-2-tert-butyl-3-[(2R)-2-chloro-2-phenylacetyl]-1,3-oxazolidine-4-carboxylate
CID 10759552
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid (CID 10518387) is (2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid is COC(=O)CCCC(=O)N1[C@H](C(=O)O)CO[C@@H]1C(C)(C)C.
What is the InChIKey of (2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is BACPYPOOTWYEGO-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H23NO6/c1-14(2,3)13-15(9(8-21-13)12(18)19)10(16)6-5-7-11(17)20-4/h9,13H,5-8H2,1-4H3,(H,18,19)/t9-,13+/m0/s1.
What are the key properties of (2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid?
(2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-tert-butyl-3-(5-methoxy-5-oxopentanoyl)-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 10518387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).