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

C16H21N3O3 — CID 2129745

IUPAC(1S,4R)-N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CCC#N)CCC#N)OC2=O
InChIInChI=1S/C16H21N3O3/c1-14(2)15(3)6-7-16(14,22-13(15)21)12(20)19(10-4-8-17)11-5-9-18/h4-7,10-11H2,1-3H3/t15-,16+/m0/s1
InChIKeyFQMIYILVTRWRNS-JKSUJKDBSA-N
MW303.36 g/mol
LogP1.76
Rot. Bonds5

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

(1S,4R)-N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 2129745) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (1S,4R)-N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID2129745
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(1S,4R)-N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)N(CCC#N)CCC#N)OC2=O
InChIInChI=1S/C16H21N3O3/c1-14(2)15(3)6-7-16(14,22-13(15)21)12(20)19(10-4-8-17)11-5-9-18/h4-7,10-11H2,1-3H3/t15-,16+/m0/s1
InChIKeyFQMIYILVTRWRNS-JKSUJKDBSA-N
XLogP1.76
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4R)-N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 2129745) is (1S,4R)-N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4R)-N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4R)-N,N-bis(2-cyanoethyl)-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)N(CCC#N)CCC#N)OC2=O.
What is the InChIKey of (1S,4R)-N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is FQMIYILVTRWRNS-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-14(2)15(3)6-7-16(14,22-13(15)21)12(20)19(10-4-8-17)11-5-9-18/h4-7,10-11H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (1S,4R)-N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1S,4R)-N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N,N-bis(2-cyanoethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 2129745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).