tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate

C16H25NO2 — CID 131744647

IUPACtert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1CC1CCCCC1
InChIInChI=1S/C16H25NO2/c1-16(2,3)19-15(18)17-11-7-10-14(17)12-13-8-5-4-6-9-13/h7,10-11,13H,4-6,8-9,12H2,1-3H3
InChIKeyJXGGCVPHPMZZNC-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.39
Rot. Bonds2

About tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate

tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate (PubChem CID 131744647) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate
PubChem CID131744647
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nametert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1CC1CCCCC1
InChIInChI=1S/C16H25NO2/c1-16(2,3)19-15(18)17-11-7-10-14(17)12-13-8-5-4-6-9-13/h7,10-11,13H,4-6,8-9,12H2,1-3H3
InChIKeyJXGGCVPHPMZZNC-UHFFFAOYSA-N
XLogP4.39
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-cyclohexylpyrrole-1-carboxylate
CID 166153519
tert-butyl 2-(1H-pyrrol-2-ylmethyl)pyrrole-1-carboxylate
CID 11288069
tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
CID 10499010
tert-butyl 3-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidine-1-carboxylate
CID 142415431
tert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate
CID 167206401
tert-butyl 2-[2-(methoxymethyl)pyrrolidine-1-carbonyl]pyrrole-1-carboxylate
CID 10957814
tert-butyl 3-(cyclopentylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973508
tert-butyl 2-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]non-2-en-3-yl)pyrrole-1-carboxylate
CID 171972607
tert-butyl N-[2-[(1-methylpyrrol-2-yl)methylamino]cycloheptyl]carbamate
CID 103082543
tert-butyl 2-[2-(hydroxymethyl)phenyl]azepane-1-carboxylate
CID 170947825
ethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate
CID 118700747
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate (CID 131744647) is tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1CC1CCCCC1.
What is the InChIKey of tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate?
The InChIKey is JXGGCVPHPMZZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-16(2,3)19-15(18)17-11-7-10-14(17)12-13-8-5-4-6-9-13/h7,10-11,13H,4-6,8-9,12H2,1-3H3.
What are the key properties of tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate?
tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate has a molecular weight of 263.38 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate is sourced from PubChem (CID 131744647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).