methyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate

C12H24N2O4 — CID 87697937

IUPACmethyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate
SMILESCCCCOC(=O)NC(CCC(=O)OC)N(C)C
InChIInChI=1S/C12H24N2O4/c1-5-6-9-18-12(16)13-10(14(2)3)7-8-11(15)17-4/h10H,5-9H2,1-4H3,(H,13,16)
InChIKeyQQUSDBYNVSNWJU-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.35
Rot. Bonds8

About methyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate

methyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate (PubChem CID 87697937) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate
PubChem CID87697937
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Namemethyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate
SMILESCCCCOC(=O)NC(CCC(=O)OC)N(C)C
InChIInChI=1S/C12H24N2O4/c1-5-6-9-18-12(16)13-10(14(2)3)7-8-11(15)17-4/h10H,5-9H2,1-4H3,(H,13,16)
InChIKeyQQUSDBYNVSNWJU-UHFFFAOYSA-N
XLogP1.35
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate?
The IUPAC name of methyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate (CID 87697937) is methyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate.
What is the SMILES notation for methyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate?
The canonical SMILES for methyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate is CCCCOC(=O)NC(CCC(=O)OC)N(C)C.
What is the InChIKey of methyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate?
The InChIKey is QQUSDBYNVSNWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-5-6-9-18-12(16)13-10(14(2)3)7-8-11(15)17-4/h10H,5-9H2,1-4H3,(H,13,16).
What are the key properties of methyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate?
methyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate has a molecular weight of 260.33 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(butoxycarbonylamino)-4-(dimethylamino)butanoate is sourced from PubChem (CID 87697937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).