(1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C13H23N3O2 — CID 139438576

IUPAC(1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C
InChIInChI=1S/C13H23N3O2/c1-7(2)10(12(17)14-3)16-13(18)11-8-4-5-9(6-8)15-11/h7-11,15H,4-6H2,1-3H3,(H,14,17)(H,16,18)/t8-,9+,10-,11-/m0/s1
InChIKeyALSBTWWOUMKRJS-VLEAKVRGSA-N
MW253.35 g/mol
LogP0.01
Rot. Bonds4

About (1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 139438576) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID139438576
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name(1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C
InChIInChI=1S/C13H23N3O2/c1-7(2)10(12(17)14-3)16-13(18)11-8-4-5-9(6-8)15-11/h7-11,15H,4-6H2,1-3H3,(H,14,17)(H,16,18)/t8-,9+,10-,11-/m0/s1
InChIKeyALSBTWWOUMKRJS-VLEAKVRGSA-N
XLogP0.01
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 139438576) is (1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is CNC(=O)[C@@H](NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2)C(C)C.
What is the InChIKey of (1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is ALSBTWWOUMKRJS-VLEAKVRGSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-7(2)10(12(17)14-3)16-13(18)11-8-4-5-9(6-8)15-11/h7-11,15H,4-6H2,1-3H3,(H,14,17)(H,16,18)/t8-,9+,10-,11-/m0/s1.
What are the key properties of (1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 253.35 g/mol, XLogP of 0.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 139438576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).