methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate

C12H19N3O5 — CID 22901421

IUPACmethyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate
SMILESCOC(=O)C(O)CNCC1CCCCc2noc(=O)n21
InChIInChI=1S/C12H19N3O5/c1-19-11(17)9(16)7-13-6-8-4-2-3-5-10-14-20-12(18)15(8)10/h8-9,13,16H,2-7H2,1H3
InChIKeyPSCXZYWEEWRFFF-UHFFFAOYSA-N
MW285.30 g/mol
LogP-0.77
Rot. Bonds5

About methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate

methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate (PubChem CID 22901421) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate
PubChem CID22901421
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Namemethyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate
SMILESCOC(=O)C(O)CNCC1CCCCc2noc(=O)n21
InChIInChI=1S/C12H19N3O5/c1-19-11(17)9(16)7-13-6-8-4-2-3-5-10-14-20-12(18)15(8)10/h8-9,13,16H,2-7H2,1H3
InChIKeyPSCXZYWEEWRFFF-UHFFFAOYSA-N
XLogP-0.77
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoic acid
CID 23500553
methyl 2-acetamido-4-oxo-5-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)pentanoate
CID 23500518
(E)-2-amino-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hex-4-enoic acid
CID 23500534
5-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methyl]-2,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 90919418
N-butyl-N-methyl-1-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methanesulfonamide
CID 22901439
tert-butyl (4R)-2,2-dimethyl-4-[(Z)-3-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)prop-1-enyl]-1,3-oxazolidine-3-carboxylate
CID 59923010
3-(cyclopentylmethylamino)-2-hydroxypropanamide
CID 106171619
methyl 3-(cyclohexylsulfonylamino)-2-hydroxypropanoate
CID 113356681
3-(cycloheptylmethylamino)-2-hydroxypropanamide
CID 106170462
methyl 2-hydroxy-3-[(2R)-oxolan-2-yl]propanoate
CID 67130803
methyl (2S)-2-hydroxy-3-[[(3R,12R)-12-methyl-2,5-dioxo-oxacyclododec-3-yl]sulfanyl]propanoate
CID 164666323
methyl 2-hydroxy-3-(methylamino)propanoate
CID 86646378

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate (CID 22901421) is methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate is COC(=O)C(O)CNCC1CCCCc2noc(=O)n21.
What is the InChIKey of methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate?
The InChIKey is PSCXZYWEEWRFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-19-11(17)9(16)7-13-6-8-4-2-3-5-10-14-20-12(18)15(8)10/h8-9,13,16H,2-7H2,1H3.
What are the key properties of methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate?
methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate has a molecular weight of 285.30 g/mol, XLogP of -0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)methylamino]propanoate is sourced from PubChem (CID 22901421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).