tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate

C16H27N3O2 — CID 99834176

IUPACtert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate
SMILESCn1cccc1CN1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N3O2/c1-16(2,3)21-15(20)17-13-7-5-10-19(11-13)12-14-8-6-9-18(14)4/h6,8-9,13H,5,7,10-12H2,1-4H3,(H,17,20)/t13-/m1/s1
InChIKeyLEFJGBYJEBKQEO-CYBMUJFWSA-N
MW293.41 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate (PubChem CID 99834176) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate
PubChem CID99834176
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate
SMILESCn1cccc1CN1CCC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N3O2/c1-16(2,3)21-15(20)17-13-7-5-10-19(11-13)12-14-8-6-9-18(14)4/h6,8-9,13H,5,7,10-12H2,1-4H3,(H,17,20)/t13-/m1/s1
InChIKeyLEFJGBYJEBKQEO-CYBMUJFWSA-N
XLogP2.51
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate (CID 99834176) is tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate is Cn1cccc1CN1CCC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate?
The InChIKey is LEFJGBYJEBKQEO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-16(2,3)21-15(20)17-13-7-5-10-19(11-13)12-14-8-6-9-18(14)4/h6,8-9,13H,5,7,10-12H2,1-4H3,(H,17,20)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate has a molecular weight of 293.41 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 99834176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).