ethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate

C13H18BrN3O2 — CID 97029184

IUPACethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CCCN(c2cncc(Br)c2)C1
InChIInChI=1S/C13H18BrN3O2/c1-2-19-13(18)16-11-4-3-5-17(9-11)12-6-10(14)7-15-8-12/h6-8,11H,2-5,9H2,1H3,(H,16,18)/t11-/m1/s1
InChIKeyPDDMURAMTWKIND-LLVKDONJSA-N
MW328.21 g/mol
LogP2.56
Rot. Bonds3

About ethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate

ethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate (PubChem CID 97029184) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate
PubChem CID97029184
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Nameethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CCCN(c2cncc(Br)c2)C1
InChIInChI=1S/C13H18BrN3O2/c1-2-19-13(18)16-11-4-3-5-17(9-11)12-6-10(14)7-15-8-12/h6-8,11H,2-5,9H2,1H3,(H,16,18)/t11-/m1/s1
InChIKeyPDDMURAMTWKIND-LLVKDONJSA-N
XLogP2.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate?
The IUPAC name of ethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate (CID 97029184) is ethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate is CCOC(=O)N[C@@H]1CCCN(c2cncc(Br)c2)C1.
What is the InChIKey of ethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate?
The InChIKey is PDDMURAMTWKIND-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-2-19-13(18)16-11-4-3-5-17(9-11)12-6-10(14)7-15-8-12/h6-8,11H,2-5,9H2,1H3,(H,16,18)/t11-/m1/s1.
What are the key properties of ethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate?
ethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate has a molecular weight of 328.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3R)-1-(5-bromo-3-pyridinyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 97029184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).