cis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine

C19H21FN2O2 — CID 67814910

IUPACcis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine
SMILESC[C@@H](N[C@H]1CC[C@@H](c2ccc(F)nc2)C1)c1cccc2c1OCO2
InChIInChI=1S/C19H21FN2O2/c1-12(16-3-2-4-17-19(16)24-11-23-17)22-15-7-5-13(9-15)14-6-8-18(20)21-10-14/h2-4,6,8,10,12-13,15,22H,5,7,9,11H2,1H3/t12-,13-,15+/m1/s1
InChIKeyZAXZWGSLUSCDND-NFAWXSAZSA-N
MW328.39 g/mol
LogP3.94
Rot. Bonds4

About cis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine

cis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine (PubChem CID 67814910) has the molecular formula C19H21FN2O2 and a molecular weight of 328.39 g/mol. Its IUPAC name is cis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine
PubChem CID67814910
Molecular FormulaC19H21FN2O2
Molecular Weight328.39 g/mol
Exact Mass328.16
IUPAC Namecis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine
SMILESC[C@@H](N[C@H]1CC[C@@H](c2ccc(F)nc2)C1)c1cccc2c1OCO2
InChIInChI=1S/C19H21FN2O2/c1-12(16-3-2-4-17-19(16)24-11-23-17)22-15-7-5-13(9-15)14-6-8-18(20)21-10-14/h2-4,6,8,10,12-13,15,22H,5,7,9,11H2,1H3/t12-,13-,15+/m1/s1
InChIKeyZAXZWGSLUSCDND-NFAWXSAZSA-N
XLogP3.94
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine (CID 67814910) is cis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine is C[C@@H](N[C@H]1CC[C@@H](c2ccc(F)nc2)C1)c1cccc2c1OCO2.
What is the InChIKey of cis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine?
The InChIKey is ZAXZWGSLUSCDND-NFAWXSAZSA-N. The full InChI is InChI=1S/C19H21FN2O2/c1-12(16-3-2-4-17-19(16)24-11-23-17)22-15-7-5-13(9-15)14-6-8-18(20)21-10-14/h2-4,6,8,10,12-13,15,22H,5,7,9,11H2,1H3/t12-,13-,15+/m1/s1.
What are the key properties of cis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine?
cis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine has a molecular weight of 328.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine is sourced from PubChem (CID 67814910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).