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

C16H29N3O3 — CID 110202155

IUPAC(1S,11R)-N-tert-butyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCOCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C16H29N3O3/c1-16(2,3)18-15(21)19-9-5-10-22-11-8-17-14(20)12-6-4-7-13(12)19/h12-13H,4-11H2,1-3H3,(H,17,20)(H,18,21)/t12-,13+/m1/s1
InChIKeyVXSZVYHTKLNACR-OLZOCXBDSA-N
MW311.43 g/mol
LogP1.50
Rot. Bonds

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

(1S,11R)-N-tert-butyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (PubChem CID 110202155) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is (1S,11R)-N-tert-butyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.

Molecular Properties

Compound Name(1S,11R)-N-tert-butyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
PubChem CID110202155
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name(1S,11R)-N-tert-butyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
SMILESCC(C)(C)NC(=O)N1CCCOCCNC(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C16H29N3O3/c1-16(2,3)18-15(21)19-9-5-10-22-11-8-17-14(20)12-6-4-7-13(12)19/h12-13H,4-11H2,1-3H3,(H,17,20)(H,18,21)/t12-,13+/m1/s1
InChIKeyVXSZVYHTKLNACR-OLZOCXBDSA-N
XLogP1.50
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-N-tert-butyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The IUPAC name of (1S,11R)-N-tert-butyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide (CID 110202155) is (1S,11R)-N-tert-butyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide.
What is the SMILES notation for (1S,11R)-N-tert-butyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The canonical SMILES for (1S,11R)-N-tert-butyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is CC(C)(C)NC(=O)N1CCCOCCNC(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,11R)-N-tert-butyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
The InChIKey is VXSZVYHTKLNACR-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-16(2,3)18-15(21)19-9-5-10-22-11-8-17-14(20)12-6-4-7-13(12)19/h12-13H,4-11H2,1-3H3,(H,17,20)(H,18,21)/t12-,13+/m1/s1.
What are the key properties of (1S,11R)-N-tert-butyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide?
(1S,11R)-N-tert-butyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide has a molecular weight of 311.43 g/mol, XLogP of 1.50, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-N-tert-butyl-10-oxo-6-oxa-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide is sourced from PubChem (CID 110202155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).