(1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid

C22H33N3O6 — CID 171339992

IUPAC(1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid
SMILESCc1noc(C)c1CCC(=O)N1CC[C@@H]2C[C@@H](C(=O)NC3CCOCC3)[C@@H]2C1.O=CO
InChIInChI=1S/C21H31N3O4.CH2O2/c1-13-17(14(2)28-23-13)3-4-20(25)24-8-5-15-11-18(19(15)12-24)21(26)22-16-6-9-27-10-7-16;2-1-3/h15-16,18-19H,3-12H2,1-2H3,(H,22,26);1H,(H,2,3)/t15-,18-,19-;/m1./s1
InChIKeyDTAIFERHFYCFAI-UJFDOPBTSA-N
MW435.52 g/mol
LogP1.70
Rot. Bonds5

About (1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid

(1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid (PubChem CID 171339992) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is (1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid.

Molecular Properties

Compound Name(1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid
PubChem CID171339992
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name(1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid
SMILESCc1noc(C)c1CCC(=O)N1CC[C@@H]2C[C@@H](C(=O)NC3CCOCC3)[C@@H]2C1.O=CO
InChIInChI=1S/C21H31N3O4.CH2O2/c1-13-17(14(2)28-23-13)3-4-20(25)24-8-5-15-11-18(19(15)12-24)21(26)22-16-6-9-27-10-7-16;2-1-3/h15-16,18-19H,3-12H2,1-2H3,(H,22,26);1H,(H,2,3)/t15-,18-,19-;/m1./s1
InChIKeyDTAIFERHFYCFAI-UJFDOPBTSA-N
XLogP1.70
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid with MolForge

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Related Compounds

(3S,4S)-4-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 70756589
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CID 81209406
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-(oxan-4-yl)acetamide
CID 79241619
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 78791717
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 134000213
N-cyclopropyl-1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]pyrrolidine-2-carboxamide
CID 86924416
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 127246669
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 121197474
1-[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 97417122
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
CID 110108266
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1,4-dioxan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one;formic acid
CID 154920307
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S,4R)-4-(3-fluoroanilino)-3-(2-methylpropyl)piperidin-1-yl]propan-1-one
CID 110154859

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid?
The IUPAC name of (1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid (CID 171339992) is (1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid.
What is the SMILES notation for (1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid?
The canonical SMILES for (1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid is Cc1noc(C)c1CCC(=O)N1CC[C@@H]2C[C@@H](C(=O)NC3CCOCC3)[C@@H]2C1.O=CO.
What is the InChIKey of (1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid?
The InChIKey is DTAIFERHFYCFAI-UJFDOPBTSA-N. The full InChI is InChI=1S/C21H31N3O4.CH2O2/c1-13-17(14(2)28-23-13)3-4-20(25)24-8-5-15-11-18(19(15)12-24)21(26)22-16-6-9-27-10-7-16;2-1-3/h15-16,18-19H,3-12H2,1-2H3,(H,22,26);1H,(H,2,3)/t15-,18-,19-;/m1./s1.
What are the key properties of (1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid?
(1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid has a molecular weight of 435.52 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R)-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-N-(oxan-4-yl)-3-azabicyclo[4.2.0]octane-8-carboxamide;formic acid is sourced from PubChem (CID 171339992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).