(1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide

C12H20N2O3 — CID 98142919

IUPAC(1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCN(C)NC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C12H20N2O3/c1-10(2)11(3)6-7-12(10,17-9(11)16)8(15)13-14(4)5/h6-7H2,1-5H3,(H,13,15)/t11-,12-/m1/s1
InChIKeyTVESFBSQUIPNGR-VXGBXAGGSA-N
MW240.30 g/mol
LogP0.70
Rot. Bonds2

About (1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide

(1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide (PubChem CID 98142919) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide.

Molecular Properties

Compound Name(1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
PubChem CID98142919
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCN(C)NC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C12H20N2O3/c1-10(2)11(3)6-7-12(10,17-9(11)16)8(15)13-14(4)5/h6-7H2,1-5H3,(H,13,15)/t11-,12-/m1/s1
InChIKeyTVESFBSQUIPNGR-VXGBXAGGSA-N
XLogP0.70
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
The IUPAC name of (1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide (CID 98142919) is (1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide.
What is the SMILES notation for (1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
The canonical SMILES for (1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide is CN(C)NC(=O)[C@@]12CC[C@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of (1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
The InChIKey is TVESFBSQUIPNGR-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-10(2)11(3)6-7-12(10,17-9(11)16)8(15)13-14(4)5/h6-7H2,1-5H3,(H,13,15)/t11-,12-/m1/s1.
What are the key properties of (1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide?
(1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide has a molecular weight of 240.30 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide is sourced from PubChem (CID 98142919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).