tert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate

C14H21NO3 — CID 167206401

IUPACtert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1C1CCC(O)C1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-8-4-5-12(15)10-6-7-11(16)9-10/h4-5,8,10-11,16H,6-7,9H2,1-3H3
InChIKeyPSTAKVCKQOVKBV-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.90
Rot. Bonds1

About tert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate

tert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate (PubChem CID 167206401) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate
PubChem CID167206401
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1C1CCC(O)C1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-8-4-5-12(15)10-6-7-11(16)9-10/h4-5,8,10-11,16H,6-7,9H2,1-3H3
InChIKeyPSTAKVCKQOVKBV-UHFFFAOYSA-N
XLogP2.90
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-cyclohexylpyrrole-1-carboxylate
CID 166153519
tert-butyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]sulfanylpyrrole-1-carboxylate
CID 10499010
tert-butyl 2-(cyclohexylmethyl)pyrrole-1-carboxylate
CID 131744647
tert-butyl 2-benzoylpyrrole-1-carboxylate
CID 12679450
ethyl (3S,4S)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]piperidine-3-carboxylate
CID 118700747
tert-butyl 4-[[1-tert-butyl-5-[(1S,3R)-3-hydroxycyclopentyl]pyrazol-3-yl]amino]piperidine-1-carboxylate
CID 171794610
tert-butyl 3-cyclopropylpyrrolo[2,3-b]pyrazine-5-carboxylate
CID 170775187
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl 2-[(E)-2-[2-[(E)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]ethenyl]phenyl]ethenyl]pyrrole-1-carboxylate
CID 102376749
tert-butyl 2-(1-hydroxy-2-trimethylsilylethyl)pyrrole-1-carboxylate
CID 53242898
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(1-methylpyrazol-3-yl)piperidine-1-carboxylate
CID 122270741

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate (CID 167206401) is tert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1C1CCC(O)C1.
What is the InChIKey of tert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate?
The InChIKey is PSTAKVCKQOVKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)15-8-4-5-12(15)10-6-7-11(16)9-10/h4-5,8,10-11,16H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate?
tert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-hydroxycyclopentyl)pyrrole-1-carboxylate is sourced from PubChem (CID 167206401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).