dimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate

C12H17NO5 — CID 24803043

IUPACdimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)C1=CCC1)C(=O)OC
InChIInChI=1S/C12H17NO5/c1-17-10(14)7-6-9(12(16)18-2)13-11(15)8-4-3-5-8/h4,9H,3,5-7H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyNWZPBSBVJGTBDF-VIFPVBQESA-N
MW255.27 g/mol
LogP0.32
Rot. Bonds6

About dimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate

dimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate (PubChem CID 24803043) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is dimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate
PubChem CID24803043
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namedimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)C1=CCC1)C(=O)OC
InChIInChI=1S/C12H17NO5/c1-17-10(14)7-6-9(12(16)18-2)13-11(15)8-4-3-5-8/h4,9H,3,5-7H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyNWZPBSBVJGTBDF-VIFPVBQESA-N
XLogP0.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate?
The IUPAC name of dimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate (CID 24803043) is dimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate?
The canonical SMILES for dimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate is COC(=O)CC[C@H](NC(=O)C1=CCC1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate?
The InChIKey is NWZPBSBVJGTBDF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO5/c1-17-10(14)7-6-9(12(16)18-2)13-11(15)8-4-3-5-8/h4,9H,3,5-7H2,1-2H3,(H,13,15)/t9-/m0/s1.
What are the key properties of dimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate?
dimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate has a molecular weight of 255.27 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(cyclobutene-1-carbonylamino)pentanedioate is sourced from PubChem (CID 24803043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).