methyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate

C15H23NO3 — CID 167845946

IUPACmethyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CC2(C1)CC(C)(C)C2
InChIInChI=1S/C15H23NO3/c1-14(2)9-15(10-14)7-11(8-15)13(18)16-6-4-5-12(17)19-3/h4-5,11H,6-10H2,1-3H3,(H,16,18)/b5-4+
InChIKeyRLBRPJCEAARQKI-SNAWJCMRSA-N
MW265.35 g/mol
LogP2.05
Rot. Bonds4

About methyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate

methyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate (PubChem CID 167845946) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate
PubChem CID167845946
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CC2(C1)CC(C)(C)C2
InChIInChI=1S/C15H23NO3/c1-14(2)9-15(10-14)7-11(8-15)13(18)16-6-4-5-12(17)19-3/h4-5,11H,6-10H2,1-3H3,(H,16,18)/b5-4+
InChIKeyRLBRPJCEAARQKI-SNAWJCMRSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate (CID 167845946) is methyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C1CC2(C1)CC(C)(C)C2.
What is the InChIKey of methyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate?
The InChIKey is RLBRPJCEAARQKI-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H23NO3/c1-14(2)9-15(10-14)7-11(8-15)13(18)16-6-4-5-12(17)19-3/h4-5,11H,6-10H2,1-3H3,(H,16,18)/b5-4+.
What are the key properties of methyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate has a molecular weight of 265.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2,2-dimethylspiro[3.3]heptane-6-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 167845946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).