N-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide

C15H25FN6O2 — CID 70739411

IUPACN-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1cn(CCN)nn1
InChIInChI=1S/C15H25FN6O2/c1-10(2)5-14(23)18-7-12-6-11(16)8-22(12)15(24)13-9-21(4-3-17)20-19-13/h9-12H,3-8,17H2,1-2H3,(H,18,23)/t11-,12-/m0/s1
InChIKeyFSFNECXUZHSQEV-RYUDHWBXSA-N
MW340.40 g/mol
LogP-0.05
Rot. Bonds7

About N-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide

N-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide (PubChem CID 70739411) has the molecular formula C15H25FN6O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is N-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide
PubChem CID70739411
Molecular FormulaC15H25FN6O2
Molecular Weight340.40 g/mol
Exact Mass340.20
IUPAC NameN-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1cn(CCN)nn1
InChIInChI=1S/C15H25FN6O2/c1-10(2)5-14(23)18-7-12-6-11(16)8-22(12)15(24)13-9-21(4-3-17)20-19-13/h9-12H,3-8,17H2,1-2H3,(H,18,23)/t11-,12-/m0/s1
InChIKeyFSFNECXUZHSQEV-RYUDHWBXSA-N
XLogP-0.05
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide?
The IUPAC name of N-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide (CID 70739411) is N-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide is CC(C)CC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)c1cn(CCN)nn1.
What is the InChIKey of N-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide?
The InChIKey is FSFNECXUZHSQEV-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H25FN6O2/c1-10(2)5-14(23)18-7-12-6-11(16)8-22(12)15(24)13-9-21(4-3-17)20-19-13/h9-12H,3-8,17H2,1-2H3,(H,18,23)/t11-,12-/m0/s1.
What are the key properties of N-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide?
N-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide has a molecular weight of 340.40 g/mol, XLogP of -0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-[1-(2-aminoethyl)triazole-4-carbonyl]-4-fluoropyrrolidin-2-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 70739411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).