N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide

C16H27FN4O2 — CID 44560267

IUPACN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide
SMILESCC(C)(CNC(=O)C(C)(C)C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C16H27FN4O2/c1-15(2,3)14(23)19-10-16(4,5)20-8-13(22)21-9-11(17)6-12(21)7-18/h11-12,20H,6,8-10H2,1-5H3,(H,19,23)/t11-,12-/m0/s1
InChIKeyVEZXESBJSKUGOR-RYUDHWBXSA-N
MW326.42 g/mol
LogP0.98
Rot. Bonds5

About N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide

N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide (PubChem CID 44560267) has the molecular formula C16H27FN4O2 and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide
PubChem CID44560267
Molecular FormulaC16H27FN4O2
Molecular Weight326.42 g/mol
Exact Mass326.21
IUPAC NameN-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide
SMILESCC(C)(CNC(=O)C(C)(C)C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C16H27FN4O2/c1-15(2,3)14(23)19-10-16(4,5)20-8-13(22)21-9-11(17)6-12(21)7-18/h11-12,20H,6,8-10H2,1-5H3,(H,19,23)/t11-,12-/m0/s1
InChIKeyVEZXESBJSKUGOR-RYUDHWBXSA-N
XLogP0.98
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide (CID 44560267) is N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide is CC(C)(CNC(=O)C(C)(C)C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide?
The InChIKey is VEZXESBJSKUGOR-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H27FN4O2/c1-15(2,3)14(23)19-10-16(4,5)20-8-13(22)21-9-11(17)6-12(21)7-18/h11-12,20H,6,8-10H2,1-5H3,(H,19,23)/t11-,12-/m0/s1.
What are the key properties of N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide?
N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide has a molecular weight of 326.42 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 44560267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).