(1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

C15H19ClFNO2 — CID 70788381

IUPAC(1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
SMILESO[C@@H]1C[C@H](O)C12CCN(Cc1cccc(Cl)c1F)CC2
InChIInChI=1S/C15H19ClFNO2/c16-11-3-1-2-10(14(11)17)9-18-6-4-15(5-7-18)12(19)8-13(15)20/h1-3,12-13,19-20H,4-9H2/t12-,13+
InChIKeyHRXNKJMCYAKZAP-BETUJISGSA-N
MW299.77 g/mol
LogP2.19
Rot. Bonds2

About (1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

(1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol (PubChem CID 70788381) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is (1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
PubChem CID70788381
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name(1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
SMILESO[C@@H]1C[C@H](O)C12CCN(Cc1cccc(Cl)c1F)CC2
InChIInChI=1S/C15H19ClFNO2/c16-11-3-1-2-10(14(11)17)9-18-6-4-15(5-7-18)12(19)8-13(15)20/h1-3,12-13,19-20H,4-9H2/t12-,13+
InChIKeyHRXNKJMCYAKZAP-BETUJISGSA-N
XLogP2.19
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine
CID 102859725
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 114489088
2-[(3-chloro-2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane
CID 120906452
N-[(4S,5R)-9-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 166618840
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-amine
CID 24904568
3-[(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)methyl]-2-fluorobenzonitrile
CID 146125489
2-fluoro-3-(pyrrolidin-1-ylmethyl)phenol
CID 68619301
1-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781953
3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 114489078
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
3-(bromomethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 102859873
9-[(3-chloro-2-fluorophenyl)methyl]-2-[(2R)-2-hydroxypropyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97148997

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
The IUPAC name of (1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol (CID 70788381) is (1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol.
What is the SMILES notation for (1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
The canonical SMILES for (1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol is O[C@@H]1C[C@H](O)C12CCN(Cc1cccc(Cl)c1F)CC2.
What is the InChIKey of (1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
The InChIKey is HRXNKJMCYAKZAP-BETUJISGSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c16-11-3-1-2-10(14(11)17)9-18-6-4-15(5-7-18)12(19)8-13(15)20/h1-3,12-13,19-20H,4-9H2/t12-,13+.
What are the key properties of (1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
(1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol has a molecular weight of 299.77 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol is sourced from PubChem (CID 70788381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).