butanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine

C16H23NO5 — CID 76960510

IUPACbutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine
SMILESC[C@H]1[C@H](c2ccccc2)OCCN1C.O=C(O)CCC(=O)O
InChIInChI=1S/C12H17NO.C4H6O4/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;5-3(6)1-2-4(7)8/h3-7,10,12H,8-9H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t10-,12+;/m0./s1
InChIKeyFYHWTGPJFRUSFQ-XOZOLZJESA-N
MW309.36 g/mol
LogP2.01
Rot. Bonds4

About butanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine

butanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine (PubChem CID 76960510) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is butanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine.

Molecular Properties

Compound Namebutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine
PubChem CID76960510
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namebutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine
SMILESC[C@H]1[C@H](c2ccccc2)OCCN1C.O=C(O)CCC(=O)O
InChIInChI=1S/C12H17NO.C4H6O4/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;5-3(6)1-2-4(7)8/h3-7,10,12H,8-9H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t10-,12+;/m0./s1
InChIKeyFYHWTGPJFRUSFQ-XOZOLZJESA-N
XLogP2.01
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine?
The IUPAC name of butanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine (CID 76960510) is butanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine.
What is the SMILES notation for butanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine?
The canonical SMILES for butanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine is C[C@H]1[C@H](c2ccccc2)OCCN1C.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine?
The InChIKey is FYHWTGPJFRUSFQ-XOZOLZJESA-N. The full InChI is InChI=1S/C12H17NO.C4H6O4/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;5-3(6)1-2-4(7)8/h3-7,10,12H,8-9H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t10-,12+;/m0./s1.
What are the key properties of butanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine?
butanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine has a molecular weight of 309.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine is sourced from PubChem (CID 76960510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).