(4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol

C18H25F2NO3 — CID 164638773

IUPAC(4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCOC[C@]1(O)CCOC2(CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C18H25F2NO3/c1-23-13-17(22)7-10-24-18(12-17)5-8-21(9-6-18)11-14-3-2-4-15(19)16(14)20/h2-4,22H,5-13H2,1H3/t17-/m0/s1
InChIKeyYBFHMNOEONRZFQ-KRWDZBQOSA-N
MW341.40 g/mol
LogP2.49
Rot. Bonds4

About (4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol

(4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol (PubChem CID 164638773) has the molecular formula C18H25F2NO3 and a molecular weight of 341.40 g/mol. Its IUPAC name is (4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol.

Molecular Properties

Compound Name(4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
PubChem CID164638773
Molecular FormulaC18H25F2NO3
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Name(4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol
SMILESCOC[C@]1(O)CCOC2(CCN(Cc3cccc(F)c3F)CC2)C1
InChIInChI=1S/C18H25F2NO3/c1-23-13-17(22)7-10-24-18(12-17)5-8-21(9-6-18)11-14-3-2-4-15(19)16(14)20/h2-4,22H,5-13H2,1H3/t17-/m0/s1
InChIKeyYBFHMNOEONRZFQ-KRWDZBQOSA-N
XLogP2.49
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The IUPAC name of (4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol (CID 164638773) is (4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol.
What is the SMILES notation for (4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The canonical SMILES for (4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol is COC[C@]1(O)CCOC2(CCN(Cc3cccc(F)c3F)CC2)C1.
What is the InChIKey of (4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol?
The InChIKey is YBFHMNOEONRZFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25F2NO3/c1-23-13-17(22)7-10-24-18(12-17)5-8-21(9-6-18)11-14-3-2-4-15(19)16(14)20/h2-4,22H,5-13H2,1H3/t17-/m0/s1.
What are the key properties of (4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol?
(4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol has a molecular weight of 341.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-[(2,3-difluorophenyl)methyl]-4-(methoxymethyl)-1-oxa-9-azaspiro[5.5]undecan-4-ol is sourced from PubChem (CID 164638773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).