N-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid

C21H29N3O6 — CID 154910180

IUPACN-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid
SMILESO=C1OCC2(CCN(C(=O)N[C@H]3CCCN(Cc4ccccc4)C3)CC2)O1.O=CO
InChIInChI=1S/C20H27N3O4.CH2O2/c24-18(23-11-8-20(9-12-23)15-26-19(25)27-20)21-17-7-4-10-22(14-17)13-16-5-2-1-3-6-16;2-1-3/h1-3,5-6,17H,4,7-15H2,(H,21,24);1H,(H,2,3)/t17-;/m0./s1
InChIKeyUUJFUSDAZZZWCU-LMOVPXPDSA-N
MW419.48 g/mol
LogP2.06
Rot. Bonds3

About N-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid

N-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid (PubChem CID 154910180) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid
PubChem CID154910180
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC NameN-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid
SMILESO=C1OCC2(CCN(C(=O)N[C@H]3CCCN(Cc4ccccc4)C3)CC2)O1.O=CO
InChIInChI=1S/C20H27N3O4.CH2O2/c24-18(23-11-8-20(9-12-23)15-26-19(25)27-20)21-17-7-4-10-22(14-17)13-16-5-2-1-3-6-16;2-1-3/h1-3,5-6,17H,4,7-15H2,(H,21,24);1H,(H,2,3)/t17-;/m0./s1
InChIKeyUUJFUSDAZZZWCU-LMOVPXPDSA-N
XLogP2.06
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpiperidin-3-yl)-3-cyclobutylurea
CID 115617829
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035
N-(1-benzylpiperidin-3-yl)-3-phenylpropanamide
CID 42958724
N-(1-benzylpiperidin-3-yl)butanamide
CID 60756097
N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 119066540
(2S)-2-amino-N-(1-benzylpiperidin-3-yl)butanamide
CID 79022762
N-(1-benzylpiperidin-3-yl)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazine-1-carboxamide
CID 87007645
N-(1-benzylpiperidin-3-yl)-2-(propan-2-ylamino)acetamide
CID 64590485
N-(1-benzylpiperidin-3-yl)-2-pyrrolidin-2-ylacetamide
CID 119856028
1-[[(1-benzylpiperidin-3-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 113309373
N-[(3S)-1-benzylpiperidin-3-yl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
CID 126442251

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid?
The IUPAC name of N-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid (CID 154910180) is N-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid.
What is the SMILES notation for N-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid?
The canonical SMILES for N-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid is O=C1OCC2(CCN(C(=O)N[C@H]3CCCN(Cc4ccccc4)C3)CC2)O1.O=CO.
What is the InChIKey of N-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid?
The InChIKey is UUJFUSDAZZZWCU-LMOVPXPDSA-N. The full InChI is InChI=1S/C20H27N3O4.CH2O2/c24-18(23-11-8-20(9-12-23)15-26-19(25)27-20)21-17-7-4-10-22(14-17)13-16-5-2-1-3-6-16;2-1-3/h1-3,5-6,17H,4,7-15H2,(H,21,24);1H,(H,2,3)/t17-;/m0./s1.
What are the key properties of N-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid?
N-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid has a molecular weight of 419.48 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzylpiperidin-3-yl]-2-oxo-1,3-dioxa-8-azaspiro[4.5]decane-8-carboxamide;formic acid is sourced from PubChem (CID 154910180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).