4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate

C13H23NO4 — CID 20600104

IUPAC4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCNC(=O)OC(C)CC
InChIInChI=1S/C13H23NO4/c1-5-11(4)18-13(16)14-8-6-7-9-17-12(15)10(2)3/h11H,2,5-9H2,1,3-4H3,(H,14,16)
InChIKeyNCVJXMFAFAAWQZ-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.41
Rot. Bonds8

About 4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate

4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate (PubChem CID 20600104) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate
PubChem CID20600104
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCNC(=O)OC(C)CC
InChIInChI=1S/C13H23NO4/c1-5-11(4)18-13(16)14-8-6-7-9-17-12(15)10(2)3/h11H,2,5-9H2,1,3-4H3,(H,14,16)
InChIKeyNCVJXMFAFAAWQZ-UHFFFAOYSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate?
The IUPAC name of 4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate (CID 20600104) is 4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCNC(=O)OC(C)CC.
What is the InChIKey of 4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate?
The InChIKey is NCVJXMFAFAAWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-11(4)18-13(16)14-8-6-7-9-17-12(15)10(2)3/h11H,2,5-9H2,1,3-4H3,(H,14,16).
What are the key properties of 4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate?
4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-yloxycarbonylamino)butyl 2-methylprop-2-enoate is sourced from PubChem (CID 20600104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).