but-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H35N3O3 — CID 73438470

IUPACbut-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC#CCOC(=O)N1C2CCC1CC(N1CCC(C(=O)NC3(C)CCC3)CC1)C2
InChIInChI=1S/C23H35N3O3/c1-3-4-14-29-22(28)26-18-6-7-19(26)16-20(15-18)25-12-8-17(9-13-25)21(27)24-23(2)10-5-11-23/h17-20H,5-16H2,1-2H3,(H,24,27)
InChIKeyWPDIHEFMVHNYBB-UHFFFAOYSA-N
MW401.55 g/mol
LogP2.91
Rot. Bonds4

About but-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

but-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 73438470) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is but-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID73438470
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Namebut-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC#CCOC(=O)N1C2CCC1CC(N1CCC(C(=O)NC3(C)CCC3)CC1)C2
InChIInChI=1S/C23H35N3O3/c1-3-4-14-29-22(28)26-18-6-7-19(26)16-20(15-18)25-12-8-17(9-13-25)21(27)24-23(2)10-5-11-23/h17-20H,5-16H2,1-2H3,(H,24,27)
InChIKeyWPDIHEFMVHNYBB-UHFFFAOYSA-N
XLogP2.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of but-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 73438470) is but-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for but-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for but-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC#CCOC(=O)N1C2CCC1CC(N1CCC(C(=O)NC3(C)CCC3)CC1)C2.
What is the InChIKey of but-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WPDIHEFMVHNYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-3-4-14-29-22(28)26-18-6-7-19(26)16-20(15-18)25-12-8-17(9-13-25)21(27)24-23(2)10-5-11-23/h17-20H,5-16H2,1-2H3,(H,24,27).
What are the key properties of but-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
but-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 401.55 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 3-[4-[(1-methylcyclobutyl)carbamoyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 73438470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).