(3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine

C12H20FN5O — CID 154854728

IUPAC(3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine
SMILESF[C@@H]1COC[C@@H]1NCc1cnnn1C1CCCNC1
InChIInChI=1S/C12H20FN5O/c13-11-7-19-8-12(11)15-5-10-6-16-17-18(10)9-2-1-3-14-4-9/h6,9,11-12,14-15H,1-5,7-8H2/t9?,11-,12+/m1/s1
InChIKeyXIDLSWVBSQYIOY-QZNDUUOJSA-N
MW269.32 g/mol
LogP0.03
Rot. Bonds4

About (3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine

(3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine (PubChem CID 154854728) has the molecular formula C12H20FN5O and a molecular weight of 269.32 g/mol. Its IUPAC name is (3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine.

Molecular Properties

Compound Name(3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine
PubChem CID154854728
Molecular FormulaC12H20FN5O
Molecular Weight269.32 g/mol
Exact Mass269.17
IUPAC Name(3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine
SMILESF[C@@H]1COC[C@@H]1NCc1cnnn1C1CCCNC1
InChIInChI=1S/C12H20FN5O/c13-11-7-19-8-12(11)15-5-10-6-16-17-18(10)9-2-1-3-14-4-9/h6,9,11-12,14-15H,1-5,7-8H2/t9?,11-,12+/m1/s1
InChIKeyXIDLSWVBSQYIOY-QZNDUUOJSA-N
XLogP0.03
TPSA64.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine?
The IUPAC name of (3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine (CID 154854728) is (3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine.
What is the SMILES notation for (3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine?
The canonical SMILES for (3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine is F[C@@H]1COC[C@@H]1NCc1cnnn1C1CCCNC1.
What is the InChIKey of (3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine?
The InChIKey is XIDLSWVBSQYIOY-QZNDUUOJSA-N. The full InChI is InChI=1S/C12H20FN5O/c13-11-7-19-8-12(11)15-5-10-6-16-17-18(10)9-2-1-3-14-4-9/h6,9,11-12,14-15H,1-5,7-8H2/t9?,11-,12+/m1/s1.
What are the key properties of (3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine?
(3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine has a molecular weight of 269.32 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-fluoro-N-[(3-piperidin-3-yltriazol-4-yl)methyl]oxolan-3-amine is sourced from PubChem (CID 154854728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).