N-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide

C18H27FN2O2S — CID 70782553

IUPACN-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CCCc1cccs1
InChIInChI=1S/C18H27FN2O2S/c1-13(2)9-17(22)20-11-15-10-14(19)12-21(15)18(23)7-3-5-16-6-4-8-24-16/h4,6,8,13-15H,3,5,7,9-12H2,1-2H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyNEZOAMWVYNWQBO-GJZGRUSLSA-N
MW354.49 g/mol
LogP3.17
Rot. Bonds8

About N-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide

N-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide (PubChem CID 70782553) has the molecular formula C18H27FN2O2S and a molecular weight of 354.49 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide
PubChem CID70782553
Molecular FormulaC18H27FN2O2S
Molecular Weight354.49 g/mol
Exact Mass354.18
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CCCc1cccs1
InChIInChI=1S/C18H27FN2O2S/c1-13(2)9-17(22)20-11-15-10-14(19)12-21(15)18(23)7-3-5-16-6-4-8-24-16/h4,6,8,13-15H,3,5,7,9-12H2,1-2H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyNEZOAMWVYNWQBO-GJZGRUSLSA-N
XLogP3.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide (CID 70782553) is N-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide is CC(C)CC(=O)NC[C@@H]1C[C@H](F)CN1C(=O)CCCc1cccs1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide?
The InChIKey is NEZOAMWVYNWQBO-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H27FN2O2S/c1-13(2)9-17(22)20-11-15-10-14(19)12-21(15)18(23)7-3-5-16-6-4-8-24-16/h4,6,8,13-15H,3,5,7,9-12H2,1-2H3,(H,20,22)/t14-,15-/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide?
N-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide has a molecular weight of 354.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(4-thiophen-2-ylbutanoyl)pyrrolidin-2-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 70782553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).