(1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C15H17ClN2O3 — CID 892131

IUPAC(1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)Nc1ccc(Cl)cn1)OC2=O
InChIInChI=1S/C15H17ClN2O3/c1-13(2)14(3)6-7-15(13,21-12(14)20)11(19)18-10-5-4-9(16)8-17-10/h4-5,8H,6-7H2,1-3H3,(H,17,18,19)/t14-,15+/m0/s1
InChIKeyYQRQKJAIAVDBCC-LSDHHAIUSA-N
MW308.76 g/mol
LogP2.80
Rot. Bonds2

About (1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 892131) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is (1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID892131
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name(1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)Nc1ccc(Cl)cn1)OC2=O
InChIInChI=1S/C15H17ClN2O3/c1-13(2)14(3)6-7-15(13,21-12(14)20)11(19)18-10-5-4-9(16)8-17-10/h4-5,8H,6-7H2,1-3H3,(H,17,18,19)/t14-,15+/m0/s1
InChIKeyYQRQKJAIAVDBCC-LSDHHAIUSA-N
XLogP2.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 892131) is (1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C)CC[C@]1(C(=O)Nc1ccc(Cl)cn1)OC2=O.
What is the InChIKey of (1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is YQRQKJAIAVDBCC-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-13(2)14(3)6-7-15(13,21-12(14)20)11(19)18-10-5-4-9(16)8-17-10/h4-5,8H,6-7H2,1-3H3,(H,17,18,19)/t14-,15+/m0/s1.
What are the key properties of (1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 308.76 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-(5-chloro-2-pyridinyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 892131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).