tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate

C21H31NO3 — CID 58128527

IUPACtert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CC2COCc2ccccc2)CC1
InChIInChI=1S/C21H31NO3/c1-21(2,3)25-20(23)22-11-9-17(10-12-22)19-13-18(19)15-24-14-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3
InChIKeyUCYSYHOTMPDDNG-UHFFFAOYSA-N
MW345.48 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate

tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate (PubChem CID 58128527) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
PubChem CID58128527
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Nametert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2CC2COCc2ccccc2)CC1
InChIInChI=1S/C21H31NO3/c1-21(2,3)25-20(23)22-11-9-17(10-12-22)19-13-18(19)15-24-14-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3
InChIKeyUCYSYHOTMPDDNG-UHFFFAOYSA-N
XLogP4.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(2S)-2-[(2R)-2-hydroxy-3-phenylmethoxypropyl]cyclopropyl]piperidine-1-carboxylate
CID 67962174
tert-butyl 4-[[2-(phenylmethoxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128548
tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 78012886
tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 118387877
tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 71140751
tert-butyl 4-[2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128555
tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 118387901
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
cis-tert-butyl (1S,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 163289434

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate (CID 58128527) is tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2CC2COCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate?
The InChIKey is UCYSYHOTMPDDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-21(2,3)25-20(23)22-11-9-17(10-12-22)19-13-18(19)15-24-14-16-7-5-4-6-8-16/h4-8,17-19H,9-15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate has a molecular weight of 345.48 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 58128527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).