(1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide

C16H29N3O3 — CID 110202161

IUPAC(1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESCCN(CC)C(=O)N1CCCOCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C16H29N3O3/c1-3-18(4-2)16(21)19-10-6-11-22-12-9-17-15(20)13-7-5-8-14(13)19/h13-14H,3-12H2,1-2H3,(H,17,20)/t13-,14+/m1/s1
InChIKeyVRXIBEXXHZNCPY-KGLIPLIRSA-N
MW311.43 g/mol
LogP1.46
Rot. Bonds2

About (1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide

(1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (PubChem CID 110202161) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is (1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.

Molecular Properties

Compound Name(1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
PubChem CID110202161
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name(1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESCCN(CC)C(=O)N1CCCOCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C16H29N3O3/c1-3-18(4-2)16(21)19-10-6-11-22-12-9-17-15(20)13-7-5-8-14(13)19/h13-14H,3-12H2,1-2H3,(H,17,20)/t13-,14+/m1/s1
InChIKeyVRXIBEXXHZNCPY-KGLIPLIRSA-N
XLogP1.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The IUPAC name of (1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (CID 110202161) is (1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.
What is the SMILES notation for (1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The canonical SMILES for (1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is CCN(CC)C(=O)N1CCCOCCNC(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The InChIKey is VRXIBEXXHZNCPY-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-3-18(4-2)16(21)19-10-6-11-22-12-9-17-15(20)13-7-5-8-14(13)19/h13-14H,3-12H2,1-2H3,(H,17,20)/t13-,14+/m1/s1.
What are the key properties of (1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
(1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide has a molecular weight of 311.43 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-N,N-diethyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is sourced from PubChem (CID 110202161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).