tert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C19H33FN2O5 — CID 125453132

IUPACtert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CO[C@]2(CCN(C(=O)OC(C)(C)C)C[C@H]2F)C1
InChIInChI=1S/C19H33FN2O5/c1-17(2,3)26-15(23)21(7)13-10-19(25-12-13)8-9-22(11-14(19)20)16(24)27-18(4,5)6/h13-14H,8-12H2,1-7H3/t13-,14+,19+/m0/s1
InChIKeyKCPZJFLDHHVLQA-IQUTYRLHSA-N
MW388.48 g/mol
LogP3.36
Rot. Bonds1

About tert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 125453132) has the molecular formula C19H33FN2O5 and a molecular weight of 388.48 g/mol. Its IUPAC name is tert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID125453132
Molecular FormulaC19H33FN2O5
Molecular Weight388.48 g/mol
Exact Mass388.24
IUPAC Nametert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CO[C@]2(CCN(C(=O)OC(C)(C)C)C[C@H]2F)C1
InChIInChI=1S/C19H33FN2O5/c1-17(2,3)26-15(23)21(7)13-10-19(25-12-13)8-9-22(11-14(19)20)16(24)27-18(4,5)6/h13-14H,8-12H2,1-7H3/t13-,14+,19+/m0/s1
InChIKeyKCPZJFLDHHVLQA-IQUTYRLHSA-N
XLogP3.36
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 125453132) is tert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CN(C(=O)OC(C)(C)C)[C@@H]1CO[C@]2(CCN(C(=O)OC(C)(C)C)C[C@H]2F)C1.
What is the InChIKey of tert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is KCPZJFLDHHVLQA-IQUTYRLHSA-N. The full InChI is InChI=1S/C19H33FN2O5/c1-17(2,3)26-15(23)21(7)13-10-19(25-12-13)8-9-22(11-14(19)20)16(24)27-18(4,5)6/h13-14H,8-12H2,1-7H3/t13-,14+,19+/m0/s1.
What are the key properties of tert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 388.48 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R,6R)-6-fluoro-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 125453132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).