tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C14H20N2O2 — CID 164584630

IUPACtert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2cc[nH]c2)C1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-8-4-5-12(10-16)11-6-7-15-9-11/h5-7,9,15H,4,8,10H2,1-3H3
InChIKeyJNLPRHMURJTUQY-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.04
Rot. Bonds1

About tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164584630) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID164584630
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nametert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC=C(c2cc[nH]c2)C1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-8-4-5-12(10-16)11-6-7-15-9-11/h5-7,9,15H,4,8,10H2,1-3H3
InChIKeyJNLPRHMURJTUQY-UHFFFAOYSA-N
XLogP3.04
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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tert-butyl 5-(5H-cyclopenta[b]pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 5-pyrrolidin-1-yl-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 5-(5-nitro-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 5-(7-cyano-6-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
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tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205667
tert-butyl 5-(7-amino-8-methyl-4-propan-2-yl-5,8-dihydronaphthalen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 164584630) is tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC=C(c2cc[nH]c2)C1.
What is the InChIKey of tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JNLPRHMURJTUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-8-4-5-12(10-16)11-6-7-15-9-11/h5-7,9,15H,4,8,10H2,1-3H3.
What are the key properties of tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(1H-pyrrol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164584630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).