(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C17H30FN3O2 — CID 70943054

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1C)C1CCCCC1
InChIInChI=1S/C17H30FN3O2/c1-11-9-14(18)10-21(11)17(23)15(13-7-5-4-6-8-13)20-16(22)12(2)19-3/h11-15,19H,4-10H2,1-3H3,(H,20,22)/t11-,12+,14-,15+/m1/s1
InChIKeyIAVHFVUYEDUGGT-OSRDXIQISA-N
MW327.44 g/mol
LogP1.62
Rot. Bonds5

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 70943054) has the molecular formula C17H30FN3O2 and a molecular weight of 327.44 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID70943054
Molecular FormulaC17H30FN3O2
Molecular Weight327.44 g/mol
Exact Mass327.23
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1C)C1CCCCC1
InChIInChI=1S/C17H30FN3O2/c1-11-9-14(18)10-21(11)17(23)15(13-7-5-4-6-8-13)20-16(22)12(2)19-3/h11-15,19H,4-10H2,1-3H3,(H,20,22)/t11-,12+,14-,15+/m1/s1
InChIKeyIAVHFVUYEDUGGT-OSRDXIQISA-N
XLogP1.62
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 70943054) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1C)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is IAVHFVUYEDUGGT-OSRDXIQISA-N. The full InChI is InChI=1S/C17H30FN3O2/c1-11-9-14(18)10-21(11)17(23)15(13-7-5-4-6-8-13)20-16(22)12(2)19-3/h11-15,19H,4-10H2,1-3H3,(H,20,22)/t11-,12+,14-,15+/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 327.44 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2R,4R)-4-fluoro-2-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 70943054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).