[(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate

C19H33NO3 — CID 100612413

IUPAC[(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate
SMILESCCCCO[C@H]1C[C@H](OC(=O)C2CCN(C3CC3)CC2)C1(C)C
InChIInChI=1S/C19H33NO3/c1-4-5-12-22-16-13-17(19(16,2)3)23-18(21)14-8-10-20(11-9-14)15-6-7-15/h14-17H,4-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyMZIBNLJKKZJNAR-IRXDYDNUSA-N
MW323.48 g/mol
LogP3.39
Rot. Bonds7

About [(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate

[(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate (PubChem CID 100612413) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is [(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate
PubChem CID100612413
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Name[(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate
SMILESCCCCO[C@H]1C[C@H](OC(=O)C2CCN(C3CC3)CC2)C1(C)C
InChIInChI=1S/C19H33NO3/c1-4-5-12-22-16-13-17(19(16,2)3)23-18(21)14-8-10-20(11-9-14)15-6-7-15/h14-17H,4-13H2,1-3H3/t16-,17-/m0/s1
InChIKeyMZIBNLJKKZJNAR-IRXDYDNUSA-N
XLogP3.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate?
The IUPAC name of [(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate (CID 100612413) is [(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate.
What is the SMILES notation for [(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate?
The canonical SMILES for [(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate is CCCCO[C@H]1C[C@H](OC(=O)C2CCN(C3CC3)CC2)C1(C)C.
What is the InChIKey of [(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate?
The InChIKey is MZIBNLJKKZJNAR-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H33NO3/c1-4-5-12-22-16-13-17(19(16,2)3)23-18(21)14-8-10-20(11-9-14)15-6-7-15/h14-17H,4-13H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of [(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate?
[(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate has a molecular weight of 323.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate is sourced from PubChem (CID 100612413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).