tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate

C16H26N2O3 — CID 79124102

IUPACtert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate
SMILESCC1CCCC(C#N)(C2(O)CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C16H26N2O3/c1-12-6-5-7-15(8-12,9-17)16(20)10-18(11-16)13(19)21-14(2,3)4/h12,20H,5-8,10-11H2,1-4H3
InChIKeyBQWIKMLJMRPSKD-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.69
Rot. Bonds1

About tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate (PubChem CID 79124102) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate
PubChem CID79124102
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Nametert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate
SMILESCC1CCCC(C#N)(C2(O)CN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C16H26N2O3/c1-12-6-5-7-15(8-12,9-17)16(20)10-18(11-16)13(19)21-14(2,3)4/h12,20H,5-8,10-11H2,1-4H3
InChIKeyBQWIKMLJMRPSKD-UHFFFAOYSA-N
XLogP2.69
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(1-cyanocyclopentyl)-3-hydroxyazetidine-1-carboxylate
CID 79127323
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
tert-butyl 3-cyano-3-(cyclopropylamino)azetidine-1-carboxylate
CID 79308445
tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98060953
tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate
CID 79307342
tert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate
CID 138057758
tert-butyl 4-cyano-4-methylpiperidine-1-carboxylate
CID 46835621
1-(1-ethyl-4-hydroxyazepan-4-yl)-3-methylcyclohexane-1-carbonitrile
CID 79131642
tert-butyl 4-hydroxy-3,4,5-trimethylpiperidine-1-carboxylate
CID 162451549
tert-butyl (6R,7R)-7-hydroxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 170617037
tert-butyl (7S)-7-hydroxy-6-methyl-2-azaspiro[3.5]nonane-2-carboxylate
CID 167108536
tert-butyl (3S,4R)-4-hydroxy-3,4-dimethylazepane-1-carboxylate
CID 124523450

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate (CID 79124102) is tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate is CC1CCCC(C#N)(C2(O)CN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate?
The InChIKey is BQWIKMLJMRPSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12-6-5-7-15(8-12,9-17)16(20)10-18(11-16)13(19)21-14(2,3)4/h12,20H,5-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 79124102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).