(9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide

C18H22FNO3 — CID 124877448

IUPAC(9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide
SMILESO=C([C@H]1CCCC12OCCO2)N(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C18H22FNO3/c19-14-5-3-13(4-6-14)12-20(15-7-8-15)17(21)16-2-1-9-18(16)22-10-11-23-18/h3-6,15-16H,1-2,7-12H2/t16-/m1/s1
InChIKeyMRMPXEFFRRUJOV-MRXNPFEDSA-N
MW319.38 g/mol
LogP2.86
Rot. Bonds4

About (9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide

(9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide (PubChem CID 124877448) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is (9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide.

Molecular Properties

Compound Name(9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide
PubChem CID124877448
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name(9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide
SMILESO=C([C@H]1CCCC12OCCO2)N(Cc1ccc(F)cc1)C1CC1
InChIInChI=1S/C18H22FNO3/c19-14-5-3-13(4-6-14)12-20(15-7-8-15)17(21)16-2-1-9-18(16)22-10-11-23-18/h3-6,15-16H,1-2,7-12H2/t16-/m1/s1
InChIKeyMRMPXEFFRRUJOV-MRXNPFEDSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide?
The IUPAC name of (9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide (CID 124877448) is (9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide.
What is the SMILES notation for (9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide?
The canonical SMILES for (9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide is O=C([C@H]1CCCC12OCCO2)N(Cc1ccc(F)cc1)C1CC1.
What is the InChIKey of (9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide?
The InChIKey is MRMPXEFFRRUJOV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22FNO3/c19-14-5-3-13(4-6-14)12-20(15-7-8-15)17(21)16-2-1-9-18(16)22-10-11-23-18/h3-6,15-16H,1-2,7-12H2/t16-/m1/s1.
What are the key properties of (9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide?
(9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide has a molecular weight of 319.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-1,4-dioxaspiro[4.4]nonane-9-carboxamide is sourced from PubChem (CID 124877448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).