methyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate

C16H26N2O2 — CID 175743110

IUPACmethyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1CC1CCN(C(C)(C)C)CC1
InChIInChI=1S/C16H26N2O2/c1-16(2,3)18-10-7-13(8-11-18)12-17-9-5-6-14(17)15(19)20-4/h5-6,9,13H,7-8,10-12H2,1-4H3
InChIKeyYJDBGQKOMLUZEG-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.79
Rot. Bonds3

About methyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate

methyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate (PubChem CID 175743110) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is methyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate
PubChem CID175743110
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Namemethyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1CC1CCN(C(C)(C)C)CC1
InChIInChI=1S/C16H26N2O2/c1-16(2,3)18-10-7-13(8-11-18)12-17-9-5-6-14(17)15(19)20-4/h5-6,9,13H,7-8,10-12H2,1-4H3
InChIKeyYJDBGQKOMLUZEG-UHFFFAOYSA-N
XLogP2.79
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(cyclopentylmethyl)pyrrole-2-carboxylate
CID 105422013
methyl 1-(2-hydroxyethyl)pyrrole-2-carboxylate
CID 83827100
(4,4-difluoro-3-methylbut-3-enyl) 1-(cyclopropylmethyl)pyrrole-2-carboxylate
CID 69178989
methyl 5-[2-(1-tert-butylpiperidin-4-yl)ethyl]-4-methylthiophene-3-carboxylate
CID 121305291
methyl 1-cyclobutylpyrrole-2-carboxylate
CID 114609410
[1-(cyclopropylmethyl)pyrrol-2-yl]-piperazin-1-ylmethanone
CID 82510319
2-[2-(4-tert-butylpiperazine-1-carbonyl)pyrrol-1-yl]acetic acid
CID 79321939
methyl 1-[[2-(bromomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 162744008
methyl 1-(furan-3-ylmethyl)pyrrole-2-carboxylate
CID 169049344
methyl 1-(2-pyridin-4-ylethyl)pyrrole-2-carboxylate
CID 154695254
methyl 2-[4-(2-aminoethyl)piperidin-1-yl]benzoate
CID 117003563
[4-(ethylaminomethyl)piperidin-1-yl]-(1-ethylpyrrol-2-yl)methanone
CID 80552636

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate (CID 175743110) is methyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate is COC(=O)c1cccn1CC1CCN(C(C)(C)C)CC1.
What is the InChIKey of methyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate?
The InChIKey is YJDBGQKOMLUZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-16(2,3)18-10-7-13(8-11-18)12-17-9-5-6-14(17)15(19)20-4/h5-6,9,13H,7-8,10-12H2,1-4H3.
What are the key properties of methyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate?
methyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate has a molecular weight of 278.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 175743110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).