tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate

C16H29NO3 — CID 22001447

IUPACtert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COC1CCCCC1
InChIInChI=1S/C16H29NO3/c1-16(2,3)20-15(18)17-11-7-8-13(17)12-19-14-9-5-4-6-10-14/h13-14H,4-12H2,1-3H3
InChIKeyPXCFECGOPIKCOM-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 22001447) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID22001447
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1COC1CCCCC1
InChIInChI=1S/C16H29NO3/c1-16(2,3)20-15(18)17-11-7-8-13(17)12-19-14-9-5-4-6-10-14/h13-14H,4-12H2,1-3H3
InChIKeyPXCFECGOPIKCOM-UHFFFAOYSA-N
XLogP3.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (2S,4R)-2-(cyclohexyloxymethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 71072463
tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
CID 82040400
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 2-[(cyclooctylamino)methyl]pyrrolidine-1-carboxylate
CID 106636324
tert-butyl 2-(methylsulfanyloxymethyl)pyrrolidine-1-carboxylate
CID 70884119
tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057049
tert-butyl 2-(aminomethyl)azepane-1-carboxylate
CID 44607628
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-(trifluoromethoxymethyl)piperidine-1-carboxylate
CID 54772419

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate (CID 22001447) is tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1COC1CCCCC1.
What is the InChIKey of tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is PXCFECGOPIKCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-16(2,3)20-15(18)17-11-7-8-13(17)12-19-14-9-5-4-6-10-14/h13-14H,4-12H2,1-3H3.
What are the key properties of tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyclohexyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 22001447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).