(3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide

C16H19FN2OS — CID 95906114

IUPAC(3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide
SMILESC[C@@H](CC(=O)N[C@@]1(C#N)CCSC1)Cc1cccc(F)c1
InChIInChI=1S/C16H19FN2OS/c1-12(7-13-3-2-4-14(17)9-13)8-15(20)19-16(10-18)5-6-21-11-16/h2-4,9,12H,5-8,11H2,1H3,(H,19,20)/t12-,16-/m1/s1
InChIKeyKPZOWANAEVBCAS-MLGOLLRUSA-N
MW306.41 g/mol
LogP2.91
Rot. Bonds5

About (3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide

(3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide (PubChem CID 95906114) has the molecular formula C16H19FN2OS and a molecular weight of 306.41 g/mol. Its IUPAC name is (3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide
PubChem CID95906114
Molecular FormulaC16H19FN2OS
Molecular Weight306.41 g/mol
Exact Mass306.12
IUPAC Name(3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide
SMILESC[C@@H](CC(=O)N[C@@]1(C#N)CCSC1)Cc1cccc(F)c1
InChIInChI=1S/C16H19FN2OS/c1-12(7-13-3-2-4-14(17)9-13)8-15(20)19-16(10-18)5-6-21-11-16/h2-4,9,12H,5-8,11H2,1H3,(H,19,20)/t12-,16-/m1/s1
InChIKeyKPZOWANAEVBCAS-MLGOLLRUSA-N
XLogP2.91
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide?
The IUPAC name of (3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide (CID 95906114) is (3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide.
What is the SMILES notation for (3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide?
The canonical SMILES for (3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide is C[C@@H](CC(=O)N[C@@]1(C#N)CCSC1)Cc1cccc(F)c1.
What is the InChIKey of (3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide?
The InChIKey is KPZOWANAEVBCAS-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H19FN2OS/c1-12(7-13-3-2-4-14(17)9-13)8-15(20)19-16(10-18)5-6-21-11-16/h2-4,9,12H,5-8,11H2,1H3,(H,19,20)/t12-,16-/m1/s1.
What are the key properties of (3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide?
(3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide has a molecular weight of 306.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(3R)-3-cyanothiolan-3-yl]-4-(3-fluorophenyl)-3-methylbutanamide is sourced from PubChem (CID 95906114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).