(1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide

C16H21FN2O3 — CID 72872231

IUPAC(1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C16H21FN2O3/c17-12-3-1-11(2-4-12)10-18-15(22)19-7-5-16(6-8-19)13(20)9-14(16)21/h1-4,13-14,20-21H,5-10H2,(H,18,22)/t13-,14+
InChIKeyVDCXJCWOYTWYEQ-OKILXGFUSA-N
MW308.35 g/mol
LogP1.24
Rot. Bonds2

About (1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide

(1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide (PubChem CID 72872231) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is (1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

Compound Name(1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide
PubChem CID72872231
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C16H21FN2O3/c17-12-3-1-11(2-4-12)10-18-15(22)19-7-5-16(6-8-19)13(20)9-14(16)21/h1-4,13-14,20-21H,5-10H2,(H,18,22)/t13-,14+
InChIKeyVDCXJCWOYTWYEQ-OKILXGFUSA-N
XLogP1.24
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide?
The IUPAC name of (1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide (CID 72872231) is (1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide.
What is the SMILES notation for (1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide?
The canonical SMILES for (1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide is O=C(NCc1ccc(F)cc1)N1CCC2(CC1)[C@H](O)C[C@@H]2O.
What is the InChIKey of (1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide?
The InChIKey is VDCXJCWOYTWYEQ-OKILXGFUSA-N. The full InChI is InChI=1S/C16H21FN2O3/c17-12-3-1-11(2-4-12)10-18-15(22)19-7-5-16(6-8-19)13(20)9-14(16)21/h1-4,13-14,20-21H,5-10H2,(H,18,22)/t13-,14+.
What are the key properties of (1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide?
(1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide has a molecular weight of 308.35 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-N-[(4-fluorophenyl)methyl]-1,3-dihydroxy-7-azaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 72872231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).