(2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide

C19H26ClFN2O2 — CID 156678562

IUPAC(2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](Oc1ccc(Cl)c(F)c1)C(=O)NC1C[C@@H]2CNC[C@H]2C1
InChIInChI=1S/C19H26ClFN2O2/c1-19(2,3)17(25-14-4-5-15(20)16(21)8-14)18(24)23-13-6-11-9-22-10-12(11)7-13/h4-5,8,11-13,17,22H,6-7,9-10H2,1-3H3,(H,23,24)/t11-,12-,17-/m1/s1
InChIKeyJFAWAIZIGUSEJD-PSTGCABASA-N
MW368.88 g/mol
LogP3.39
Rot. Bonds4

About (2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide

(2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide (PubChem CID 156678562) has the molecular formula C19H26ClFN2O2 and a molecular weight of 368.88 g/mol. Its IUPAC name is (2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide
PubChem CID156678562
Molecular FormulaC19H26ClFN2O2
Molecular Weight368.88 g/mol
Exact Mass368.17
IUPAC Name(2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](Oc1ccc(Cl)c(F)c1)C(=O)NC1C[C@@H]2CNC[C@H]2C1
InChIInChI=1S/C19H26ClFN2O2/c1-19(2,3)17(25-14-4-5-15(20)16(21)8-14)18(24)23-13-6-11-9-22-10-12(11)7-13/h4-5,8,11-13,17,22H,6-7,9-10H2,1-3H3,(H,23,24)/t11-,12-,17-/m1/s1
InChIKeyJFAWAIZIGUSEJD-PSTGCABASA-N
XLogP3.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.88
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide with MolForge

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Related Compounds

N-[2-(4-chloro-3-fluorophenoxy)piperidin-4-yl]acetamide
CID 156678558
N-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chlorophenoxy)acetamide
CID 139517667
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
[1-(4-chloro-3-fluorophenoxy)-2-oxo-2-(piperidin-4-ylmethylamino)ethyl] 2,2,2-trifluoroacetate
CID 155391663
tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate
CID 155076412
(4-chloro-3-fluorophenyl) carbonochloridate
CID 82717639
3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 175702140
(2R)-2-(3-chloro-4-fluorophenoxy)-N-cyclopropylpropanamide
CID 7751160
2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide
CID 166788581
2-(4-chloro-3-fluorophenoxy)-N-phenylpropanamide
CID 82705817
(3R)-3-(4-chloro-3-fluorophenoxy)butanoic acid
CID 103548134
2-(3,4-dichlorophenoxy)-N-piperidin-4-ylpropanamide
CID 119386601

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide (CID 156678562) is (2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide is CC(C)(C)[C@H](Oc1ccc(Cl)c(F)c1)C(=O)NC1C[C@@H]2CNC[C@H]2C1.
What is the InChIKey of (2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide?
The InChIKey is JFAWAIZIGUSEJD-PSTGCABASA-N. The full InChI is InChI=1S/C19H26ClFN2O2/c1-19(2,3)17(25-14-4-5-15(20)16(21)8-14)18(24)23-13-6-11-9-22-10-12(11)7-13/h4-5,8,11-13,17,22H,6-7,9-10H2,1-3H3,(H,23,24)/t11-,12-,17-/m1/s1.
What are the key properties of (2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide?
(2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide has a molecular weight of 368.88 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]-2-(4-chloro-3-fluorophenoxy)-3,3-dimethylbutanamide is sourced from PubChem (CID 156678562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).