N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide

C15H24FN3O2 — CID 167941760

IUPACN-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide
SMILESNC(=O)CN1C[C@@H](F)C[C@H]1CNC(=O)C1=CCCCCC1
InChIInChI=1S/C15H24FN3O2/c16-12-7-13(19(9-12)10-14(17)20)8-18-15(21)11-5-3-1-2-4-6-11/h5,12-13H,1-4,6-10H2,(H2,17,20)(H,18,21)/t12-,13-/m0/s1
InChIKeyGKBAYNMCXJEVSY-STQMWFEESA-N
MW297.37 g/mol
LogP0.89
Rot. Bonds5

About N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide

N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide (PubChem CID 167941760) has the molecular formula C15H24FN3O2 and a molecular weight of 297.37 g/mol. Its IUPAC name is N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide
PubChem CID167941760
Molecular FormulaC15H24FN3O2
Molecular Weight297.37 g/mol
Exact Mass297.19
IUPAC NameN-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide
SMILESNC(=O)CN1C[C@@H](F)C[C@H]1CNC(=O)C1=CCCCCC1
InChIInChI=1S/C15H24FN3O2/c16-12-7-13(19(9-12)10-14(17)20)8-18-15(21)11-5-3-1-2-4-6-11/h5,12-13H,1-4,6-10H2,(H2,17,20)(H,18,21)/t12-,13-/m0/s1
InChIKeyGKBAYNMCXJEVSY-STQMWFEESA-N
XLogP0.89
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide?
The IUPAC name of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide (CID 167941760) is N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide?
The canonical SMILES for N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide is NC(=O)CN1C[C@@H](F)C[C@H]1CNC(=O)C1=CCCCCC1.
What is the InChIKey of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide?
The InChIKey is GKBAYNMCXJEVSY-STQMWFEESA-N. The full InChI is InChI=1S/C15H24FN3O2/c16-12-7-13(19(9-12)10-14(17)20)8-18-15(21)11-5-3-1-2-4-6-11/h5,12-13H,1-4,6-10H2,(H2,17,20)(H,18,21)/t12-,13-/m0/s1.
What are the key properties of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide?
N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide has a molecular weight of 297.37 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]cycloheptene-1-carboxamide is sourced from PubChem (CID 167941760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).