(1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol

C20H25FN2O3 — CID 110146172

IUPAC(1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol
SMILESCOc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2N)cc1
InChIInChI=1S/C20H25FN2O3/c1-23(12-13-6-8-15(25-2)9-7-13)19-17(22)11-18(20(19)24)26-16-5-3-4-14(21)10-16/h3-10,17-20,24H,11-12,22H2,1-2H3/t17-,18-,19+,20+/m1/s1
InChIKeyNSKJOHLTRKAAQN-ZRNYENFQSA-N
MW360.43 g/mol
LogP2.17
Rot. Bonds6

About (1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol

(1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol (PubChem CID 110146172) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol
PubChem CID110146172
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name(1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol
SMILESCOc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2N)cc1
InChIInChI=1S/C20H25FN2O3/c1-23(12-13-6-8-15(25-2)9-7-13)19-17(22)11-18(20(19)24)26-16-5-3-4-14(21)10-16/h3-10,17-20,24H,11-12,22H2,1-2H3/t17-,18-,19+,20+/m1/s1
InChIKeyNSKJOHLTRKAAQN-ZRNYENFQSA-N
XLogP2.17
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol?
The IUPAC name of (1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol (CID 110146172) is (1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol.
What is the SMILES notation for (1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol?
The canonical SMILES for (1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol is COc1ccc(CN(C)[C@@H]2[C@@H](O)[C@H](Oc3cccc(F)c3)C[C@H]2N)cc1.
What is the InChIKey of (1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol?
The InChIKey is NSKJOHLTRKAAQN-ZRNYENFQSA-N. The full InChI is InChI=1S/C20H25FN2O3/c1-23(12-13-6-8-15(25-2)9-7-13)19-17(22)11-18(20(19)24)26-16-5-3-4-14(21)10-16/h3-10,17-20,24H,11-12,22H2,1-2H3/t17-,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol?
(1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol has a molecular weight of 360.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-amino-5-(3-fluorophenoxy)-2-[(4-methoxyphenyl)methyl-methylamino]cyclopentan-1-ol is sourced from PubChem (CID 110146172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).