[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate

C19H34N2O4 — CID 97098567

IUPAC[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate
SMILESCCCCO[C@@H]1C[C@H](OC(=O)C2CCN(C(=O)N(C)C)CC2)C1(C)C
InChIInChI=1S/C19H34N2O4/c1-6-7-12-24-15-13-16(19(15,2)3)25-17(22)14-8-10-21(11-9-14)18(23)20(4)5/h14-16H,6-13H2,1-5H3/t15-,16+/m1/s1
InChIKeyNIGCSRUZDWMFHU-CVEARBPZSA-N
MW354.49 g/mol
LogP2.91
Rot. Bonds6

About [(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate

[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate (PubChem CID 97098567) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is [(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate
PubChem CID97098567
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate
SMILESCCCCO[C@@H]1C[C@H](OC(=O)C2CCN(C(=O)N(C)C)CC2)C1(C)C
InChIInChI=1S/C19H34N2O4/c1-6-7-12-24-15-13-16(19(15,2)3)25-17(22)14-8-10-21(11-9-14)18(23)20(4)5/h14-16H,6-13H2,1-5H3/t15-,16+/m1/s1
InChIKeyNIGCSRUZDWMFHU-CVEARBPZSA-N
XLogP2.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.91
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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Related Compounds

[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate
CID 100612423
(3-butoxy-2,2-dimethylcyclobutyl) 1-cyclopropylpiperidine-4-carboxylate
CID 119038613
[(1S,3S)-3-butoxy-2,2-dimethylcyclobutyl] 1-cyclopropylpiperidine-4-carboxylate
CID 100612413
butyl 1-acetylpiperidine-4-carboxylate
CID 112724765
N-(3-butoxy-2,2-dimethylcyclobutyl)-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119818533
(2S,4S)-N-(3-butoxy-2,2-dimethylcyclobutyl)-N,2-dimethylpiperidine-4-carboxamide
CID 120638197
(3R)-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylsulfonylpyrrolidine-1-carboxamide
CID 124873524
cis-(1R,3S)-3-butoxy-N,2,2-trimethylcyclobutan-1-amine
CID 95757330
N,N-dimethyl-4-propan-2-ylpiperidine-1-carboxamide
CID 58688988
4-[(3-butoxy-2,2-dimethylcyclobutyl)amino]cyclohexane-1-carboxylic acid
CID 122031836
4-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-N-methylbutanamide;hydrochloride
CID 119343546
2-(3-butoxy-2,2-dimethylcyclobutyl)-1-cyclopropyl-1-methylguanidine;hydroiodide
CID 110031482

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of [(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate (CID 97098567) is [(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for [(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate is CCCCO[C@@H]1C[C@H](OC(=O)C2CCN(C(=O)N(C)C)CC2)C1(C)C.
What is the InChIKey of [(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is NIGCSRUZDWMFHU-CVEARBPZSA-N. The full InChI is InChI=1S/C19H34N2O4/c1-6-7-12-24-15-13-16(19(15,2)3)25-17(22)14-8-10-21(11-9-14)18(23)20(4)5/h14-16H,6-13H2,1-5H3/t15-,16+/m1/s1.
What are the key properties of [(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate?
[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 354.49 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl] 1-(dimethylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 97098567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).