dimethyl 2-(dicyclohexylamino)propanedioate

C17H29NO4 — CID 11833905

IUPACdimethyl 2-(dicyclohexylamino)propanedioate
SMILESCOC(=O)C(C(=O)OC)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H29NO4/c1-21-16(19)15(17(20)22-2)18(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h13-15H,3-12H2,1-2H3
InChIKeyDPLGIGFYJMDZDJ-UHFFFAOYSA-N
MW311.42 g/mol
LogP2.67
Rot. Bonds5

About dimethyl 2-(dicyclohexylamino)propanedioate

dimethyl 2-(dicyclohexylamino)propanedioate (PubChem CID 11833905) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is dimethyl 2-(dicyclohexylamino)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(dicyclohexylamino)propanedioate
PubChem CID11833905
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Namedimethyl 2-(dicyclohexylamino)propanedioate
SMILESCOC(=O)C(C(=O)OC)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H29NO4/c1-21-16(19)15(17(20)22-2)18(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h13-15H,3-12H2,1-2H3
InChIKeyDPLGIGFYJMDZDJ-UHFFFAOYSA-N
XLogP2.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(dicyclohexylamino)propanedioate?
The IUPAC name of dimethyl 2-(dicyclohexylamino)propanedioate (CID 11833905) is dimethyl 2-(dicyclohexylamino)propanedioate.
What is the SMILES notation for dimethyl 2-(dicyclohexylamino)propanedioate?
The canonical SMILES for dimethyl 2-(dicyclohexylamino)propanedioate is COC(=O)C(C(=O)OC)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of dimethyl 2-(dicyclohexylamino)propanedioate?
The InChIKey is DPLGIGFYJMDZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-21-16(19)15(17(20)22-2)18(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h13-15H,3-12H2,1-2H3.
What are the key properties of dimethyl 2-(dicyclohexylamino)propanedioate?
dimethyl 2-(dicyclohexylamino)propanedioate has a molecular weight of 311.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(dicyclohexylamino)propanedioate is sourced from PubChem (CID 11833905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).