dimethyl (2S)-2-(dimethylamino)pentanedioate

C9H17NO4 — CID 12021026

IUPACdimethyl (2S)-2-(dimethylamino)pentanedioate
SMILESCOC(=O)CC[C@@H](C(=O)OC)N(C)C
InChIInChI=1S/C9H17NO4/c1-10(2)7(9(12)14-4)5-6-8(11)13-3/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyCBHBIXXPONJQGY-ZETCQYMHSA-N
MW203.24 g/mol
LogP0.04
Rot. Bonds5

About dimethyl (2S)-2-(dimethylamino)pentanedioate

dimethyl (2S)-2-(dimethylamino)pentanedioate (PubChem CID 12021026) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is dimethyl (2S)-2-(dimethylamino)pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(dimethylamino)pentanedioate
PubChem CID12021026
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Namedimethyl (2S)-2-(dimethylamino)pentanedioate
SMILESCOC(=O)CC[C@@H](C(=O)OC)N(C)C
InChIInChI=1S/C9H17NO4/c1-10(2)7(9(12)14-4)5-6-8(11)13-3/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyCBHBIXXPONJQGY-ZETCQYMHSA-N
XLogP0.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(dimethylamino)pentanedioate?
The IUPAC name of dimethyl (2S)-2-(dimethylamino)pentanedioate (CID 12021026) is dimethyl (2S)-2-(dimethylamino)pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-(dimethylamino)pentanedioate?
The canonical SMILES for dimethyl (2S)-2-(dimethylamino)pentanedioate is COC(=O)CC[C@@H](C(=O)OC)N(C)C.
What is the InChIKey of dimethyl (2S)-2-(dimethylamino)pentanedioate?
The InChIKey is CBHBIXXPONJQGY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO4/c1-10(2)7(9(12)14-4)5-6-8(11)13-3/h7H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of dimethyl (2S)-2-(dimethylamino)pentanedioate?
dimethyl (2S)-2-(dimethylamino)pentanedioate has a molecular weight of 203.24 g/mol, XLogP of 0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(dimethylamino)pentanedioate is sourced from PubChem (CID 12021026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).