N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid

C14H24N6O4 — CID 155972821

IUPACN-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid
SMILESCc1nnnn1CCC(=O)N[C@@H]1C[C@H]2CO[C@@H](C)CN2C1.O=CO
InChIInChI=1S/C13H22N6O2.CH2O2/c1-9-6-18-7-11(5-12(18)8-21-9)14-13(20)3-4-19-10(2)15-16-17-19;2-1-3/h9,11-12H,3-8H2,1-2H3,(H,14,20);1H,(H,2,3)/t9-,11+,12-;/m0./s1
InChIKeyVLOIHZTUVBDOSG-CRGLIXAISA-N
MW340.38 g/mol
LogP-0.95
Rot. Bonds4

About N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid

N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid (PubChem CID 155972821) has the molecular formula C14H24N6O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid.

Molecular Properties

Compound NameN-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid
PubChem CID155972821
Molecular FormulaC14H24N6O4
Molecular Weight340.38 g/mol
Exact Mass340.19
IUPAC NameN-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid
SMILESCc1nnnn1CCC(=O)N[C@@H]1C[C@H]2CO[C@@H](C)CN2C1.O=CO
InChIInChI=1S/C13H22N6O2.CH2O2/c1-9-6-18-7-11(5-12(18)8-21-9)14-13(20)3-4-19-10(2)15-16-17-19;2-1-3/h9,11-12H,3-8H2,1-2H3,(H,14,20);1H,(H,2,3)/t9-,11+,12-;/m0./s1
InChIKeyVLOIHZTUVBDOSG-CRGLIXAISA-N
XLogP-0.95
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid with MolForge

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Related Compounds

N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide
CID 155496961
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-fluorophenyl)propanamide
CID 155494581
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(5-methyltetrazol-1-yl)propanamide
CID 91830886
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methylpyrazol-1-yl)acetamide
CID 154823115
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methylphenyl)acetamide
CID 155497103
N-[(3S,7S,8aS)-3-cyclopropyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 155498809
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 155504452
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-chlorophenyl)acetamide
CID 155505686
N-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-methylphenoxy)acetamide
CID 154820695
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(5-methyltetrazol-1-yl)propanamide
CID 131906368
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-methyl-1,2,5-thiadiazole-3-carboxamide
CID 154816747
(1S,3R,4R)-N-cyclopropyl-4-[3-(5-methyltetrazol-1-yl)propanoylamino]-3-propoxycyclohexane-1-carboxamide
CID 155492536

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid?
The IUPAC name of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid (CID 155972821) is N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid.
What is the SMILES notation for N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid?
The canonical SMILES for N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid is Cc1nnnn1CCC(=O)N[C@@H]1C[C@H]2CO[C@@H](C)CN2C1.O=CO.
What is the InChIKey of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid?
The InChIKey is VLOIHZTUVBDOSG-CRGLIXAISA-N. The full InChI is InChI=1S/C13H22N6O2.CH2O2/c1-9-6-18-7-11(5-12(18)8-21-9)14-13(20)3-4-19-10(2)15-16-17-19;2-1-3/h9,11-12H,3-8H2,1-2H3,(H,14,20);1H,(H,2,3)/t9-,11+,12-;/m0./s1.
What are the key properties of N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid?
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid has a molecular weight of 340.38 g/mol, XLogP of -0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(5-methyltetrazol-1-yl)propanamide;formic acid is sourced from PubChem (CID 155972821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).