tert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C20H28ClFN2O3 — CID 156778113

IUPACtert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(NCc1ccc(F)cc1Cl)CO2
InChIInChI=1S/C20H28ClFN2O3/c1-19(2,3)27-18(25)24-8-6-20(7-9-24)11-16(13-26-20)23-12-14-4-5-15(22)10-17(14)21/h4-5,10,16,23H,6-9,11-13H2,1-3H3
InChIKeyVKMLQSOYCDSKFO-UHFFFAOYSA-N
MW398.91 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 156778113) has the molecular formula C20H28ClFN2O3 and a molecular weight of 398.91 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID156778113
Molecular FormulaC20H28ClFN2O3
Molecular Weight398.91 g/mol
Exact Mass398.18
IUPAC Nametert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(NCc1ccc(F)cc1Cl)CO2
InChIInChI=1S/C20H28ClFN2O3/c1-19(2,3)27-18(25)24-8-6-20(7-9-24)11-16(13-26-20)23-12-14-4-5-15(22)10-17(14)21/h4-5,10,16,23H,6-9,11-13H2,1-3H3
InChIKeyVKMLQSOYCDSKFO-UHFFFAOYSA-N
XLogP4.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 156778113) is tert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(NCc1ccc(F)cc1Cl)CO2.
What is the InChIKey of tert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is VKMLQSOYCDSKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClFN2O3/c1-19(2,3)27-18(25)24-8-6-20(7-9-24)11-16(13-26-20)23-12-14-4-5-15(22)10-17(14)21/h4-5,10,16,23H,6-9,11-13H2,1-3H3.
What are the key properties of tert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 398.91 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 156778113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).