[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone

C21H27F2NO3 — CID 124789426

IUPAC[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCC2(CC1)OCC[C@@H]2CCOCC1CC1
InChIInChI=1S/C21H27F2NO3/c22-18-4-3-16(13-19(18)23)20(25)24-9-7-21(8-10-24)17(6-12-27-21)5-11-26-14-15-1-2-15/h3-4,13,15,17H,1-2,5-12,14H2/t17-/m0/s1
InChIKeyIBKVMDVRYVJUAB-KRWDZBQOSA-N
MW379.45 g/mol
LogP3.79
Rot. Bonds6

About [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone

[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone (PubChem CID 124789426) has the molecular formula C21H27F2NO3 and a molecular weight of 379.45 g/mol. Its IUPAC name is [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
PubChem CID124789426
Molecular FormulaC21H27F2NO3
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1)N1CCC2(CC1)OCC[C@@H]2CCOCC1CC1
InChIInChI=1S/C21H27F2NO3/c22-18-4-3-16(13-19(18)23)20(25)24-9-7-21(8-10-24)17(6-12-27-21)5-11-26-14-15-1-2-15/h3-4,13,15,17H,1-2,5-12,14H2/t17-/m0/s1
InChIKeyIBKVMDVRYVJUAB-KRWDZBQOSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
CID 124789427
(3-chloro-4-fluorophenyl)-[(4R)-4-(2-ethoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124870354
[(4R)-4-(2-ethoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 124821118
[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone
CID 131643624
[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3-methylthiophen-2-yl)methanone
CID 131659692
[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 124835536
1,3-benzodioxol-5-yl-[8-[2-(cyclopropylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131663962
cyclopent-3-en-1-yl-[4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131656162
cyclopent-3-en-1-yl-[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124787497
(3-fluorophenyl)-[8-[2-(oxan-4-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone
CID 131663304
[3-(cyclopropylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone
CID 131659686
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(2-methoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 133142534

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone?
The IUPAC name of [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone (CID 124789426) is [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone.
What is the SMILES notation for [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone?
The canonical SMILES for [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone is O=C(c1ccc(F)c(F)c1)N1CCC2(CC1)OCC[C@@H]2CCOCC1CC1.
What is the InChIKey of [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone?
The InChIKey is IBKVMDVRYVJUAB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27F2NO3/c22-18-4-3-16(13-19(18)23)20(25)24-9-7-21(8-10-24)17(6-12-27-21)5-11-26-14-15-1-2-15/h3-4,13,15,17H,1-2,5-12,14H2/t17-/m0/s1.
What are the key properties of [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone?
[(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone has a molecular weight of 379.45 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[2-(cyclopropylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(3,4-difluorophenyl)methanone is sourced from PubChem (CID 124789426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).