2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid

C11H19N3O3 — CID 22873111

IUPAC2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid
SMILESN[C@H]1CC[C@@H]2CCCCN2N(CC(=O)O)C1=O
InChIInChI=1S/C11H19N3O3/c12-9-5-4-8-3-1-2-6-13(8)14(11(9)17)7-10(15)16/h8-9H,1-7,12H2,(H,15,16)/t8-,9-/m0/s1
InChIKeyQXUKRCCBMDXRDL-IUCAKERBSA-N
MW241.29 g/mol
LogP-0.21
Rot. Bonds2

About 2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid

2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid (PubChem CID 22873111) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid
PubChem CID22873111
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid
SMILESN[C@H]1CC[C@@H]2CCCCN2N(CC(=O)O)C1=O
InChIInChI=1S/C11H19N3O3/c12-9-5-4-8-3-1-2-6-13(8)14(11(9)17)7-10(15)16/h8-9H,1-7,12H2,(H,15,16)/t8-,9-/m0/s1
InChIKeyQXUKRCCBMDXRDL-IUCAKERBSA-N
XLogP-0.21
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid?
The IUPAC name of 2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid (CID 22873111) is 2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid is N[C@H]1CC[C@@H]2CCCCN2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid?
The InChIKey is QXUKRCCBMDXRDL-IUCAKERBSA-N. The full InChI is InChI=1S/C11H19N3O3/c12-9-5-4-8-3-1-2-6-13(8)14(11(9)17)7-10(15)16/h8-9H,1-7,12H2,(H,15,16)/t8-,9-/m0/s1.
What are the key properties of 2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid?
2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid has a molecular weight of 241.29 g/mol, XLogP of -0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5aS)-3-amino-2-oxo-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid is sourced from PubChem (CID 22873111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).