(2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide

C16H21FN2O2 — CID 100971737

IUPAC(2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide
SMILESC[C@@H](COc1cccc(F)c1)NC(=O)[C@@H](C#N)C(C)(C)C
InChIInChI=1S/C16H21FN2O2/c1-11(10-21-13-7-5-6-12(17)8-13)19-15(20)14(9-18)16(2,3)4/h5-8,11,14H,10H2,1-4H3,(H,19,20)/t11-,14+/m0/s1
InChIKeyUFAYYMNIGDXDIT-SMDDNHRTSA-N
MW292.35 g/mol
LogP2.90
Rot. Bonds5

About (2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide

(2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide (PubChem CID 100971737) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is (2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide
PubChem CID100971737
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name(2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide
SMILESC[C@@H](COc1cccc(F)c1)NC(=O)[C@@H](C#N)C(C)(C)C
InChIInChI=1S/C16H21FN2O2/c1-11(10-21-13-7-5-6-12(17)8-13)19-15(20)14(9-18)16(2,3)4/h5-8,11,14H,10H2,1-4H3,(H,19,20)/t11-,14+/m0/s1
InChIKeyUFAYYMNIGDXDIT-SMDDNHRTSA-N
XLogP2.90
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of (2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide (CID 100971737) is (2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for (2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide is C[C@@H](COc1cccc(F)c1)NC(=O)[C@@H](C#N)C(C)(C)C.
What is the InChIKey of (2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide?
The InChIKey is UFAYYMNIGDXDIT-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-11(10-21-13-7-5-6-12(17)8-13)19-15(20)14(9-18)16(2,3)4/h5-8,11,14H,10H2,1-4H3,(H,19,20)/t11-,14+/m0/s1.
What are the key properties of (2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide?
(2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 292.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-N-[(2S)-1-(3-fluorophenoxy)propan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 100971737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).