N-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

C24H36FN3O2 — CID 91919180

IUPACN-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCC(C)(C)NC(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C24H36FN3O2/c1-23(2,3)26-22(29)27-13-11-24(12-14-27)16-21(10-15-30-24)28(20-8-9-20)17-18-4-6-19(25)7-5-18/h4-7,20-21H,8-17H2,1-3H3,(H,26,29)
InChIKeyMHMGZLOCNZHABM-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.31
Rot. Bonds4

About N-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide

N-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 91919180) has the molecular formula C24H36FN3O2 and a molecular weight of 417.57 g/mol. Its IUPAC name is N-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
PubChem CID91919180
Molecular FormulaC24H36FN3O2
Molecular Weight417.57 g/mol
Exact Mass417.28
IUPAC NameN-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
SMILESCC(C)(C)NC(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2
InChIInChI=1S/C24H36FN3O2/c1-23(2,3)26-22(29)27-13-11-24(12-14-27)16-21(10-15-30-24)28(20-8-9-20)17-18-4-6-19(25)7-5-18/h4-7,20-21H,8-17H2,1-3H3,(H,26,29)
InChIKeyMHMGZLOCNZHABM-UHFFFAOYSA-N
XLogP4.31
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide (CID 91919180) is N-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is CC(C)(C)NC(=O)N1CCC2(CC1)CC(N(Cc1ccc(F)cc1)C1CC1)CCO2.
What is the InChIKey of N-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is MHMGZLOCNZHABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN3O2/c1-23(2,3)26-22(29)27-13-11-24(12-14-27)16-21(10-15-30-24)28(20-8-9-20)17-18-4-6-19(25)7-5-18/h4-7,20-21H,8-17H2,1-3H3,(H,26,29).
What are the key properties of N-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide?
N-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 417.57 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 91919180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).