[(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate

C12H21N3O4 — CID 131991408

IUPAC[(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate
SMILESCCCCC1N(N)[C@]12NC(=O)OCC[C@H]2OC(C)=O
InChIInChI=1S/C12H21N3O4/c1-3-4-5-9-12(15(9)13)10(19-8(2)16)6-7-18-11(17)14-12/h9-10H,3-7,13H2,1-2H3,(H,14,17)/t9?,10-,12-,15?/m1/s1
InChIKeyZCKFVCOANDNTDB-QYCSZPHCSA-N
MW271.32 g/mol
LogP0.49
Rot. Bonds4

About [(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate

[(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate (PubChem CID 131991408) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is [(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate
PubChem CID131991408
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name[(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate
SMILESCCCCC1N(N)[C@]12NC(=O)OCC[C@H]2OC(C)=O
InChIInChI=1S/C12H21N3O4/c1-3-4-5-9-12(15(9)13)10(19-8(2)16)6-7-18-11(17)14-12/h9-10H,3-7,13H2,1-2H3,(H,14,17)/t9?,10-,12-,15?/m1/s1
InChIKeyZCKFVCOANDNTDB-QYCSZPHCSA-N
XLogP0.49
TPSA93.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate with MolForge

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Related Compounds

[(4E,5S)-4-hexylidene-2-oxo-1,3-oxazepan-5-yl] acetate
CID 118943913
[(3S,4S)-3-hexyl-2-oxooxan-4-yl] acetate
CID 22853396
[(2S,3S,4S)-1-(2-carbamoylbenzoyl)-5,5-dimethyl-8-oxo-2-pentyl-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate
CID 118600734
[(1S,3S)-3-butyl-2-oxocyclohexyl] acetate
CID 71394316
(2-oxooxolan-3-yl)methyl acetate
CID 12039852
[(5S)-4-[(1S)-1-bromohexyl]-2-oxo-6,7-dihydro-5H-1,3-oxazepin-5-yl] acetate
CID 118943912
ethyl 5-butyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 139842666
[(4S,5R)-4-[(1S)-1-bromohexyl]-2,2-dioxo-4-(2-oxoethenyl)oxathiazepan-5-yl] acetate
CID 123868795
[4-(1-bromoethyl)-2-oxo-1,3-oxazepan-5-yl] acetate
CID 144545664
[(4S,5R)-4-[(1S)-1-bromohexyl]-4-(2-hydroxyethynyl)-2,2-dioxooxathiazepan-5-yl] acetate
CID 89458244
2-(2-oxooxolan-3-yl)ethyl acetate
CID 11008384
[(2S,3R,6S,7R)-6-acetyloxy-2,7-dimethyl-2,7-bis(tributylsilyloxy)oxepan-3-yl] acetate
CID 102261553

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate?
The IUPAC name of [(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate (CID 131991408) is [(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate.
What is the SMILES notation for [(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate?
The canonical SMILES for [(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate is CCCCC1N(N)[C@]12NC(=O)OCC[C@H]2OC(C)=O.
What is the InChIKey of [(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate?
The InChIKey is ZCKFVCOANDNTDB-QYCSZPHCSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-3-4-5-9-12(15(9)13)10(19-8(2)16)6-7-18-11(17)14-12/h9-10H,3-7,13H2,1-2H3,(H,14,17)/t9?,10-,12-,15?/m1/s1.
What are the key properties of [(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate?
[(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate has a molecular weight of 271.32 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-amino-2-butyl-8-oxo-7-oxa-1,9-diazaspiro[2.6]nonan-4-yl] acetate is sourced from PubChem (CID 131991408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).