N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide

C17H20ClFN2O2 — CID 72839309

IUPACN-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide
SMILESCC(=O)N1C[C@H](NC(=O)Cc2ccc(F)cc2Cl)[C@@H](C2CC2)C1
InChIInChI=1S/C17H20ClFN2O2/c1-10(22)21-8-14(11-2-3-11)16(9-21)20-17(23)6-12-4-5-13(19)7-15(12)18/h4-5,7,11,14,16H,2-3,6,8-9H2,1H3,(H,20,23)/t14-,16+/m1/s1
InChIKeyJNNMQVKPZPPZGX-ZBFHGGJFSA-N
MW338.81 g/mol
LogP2.39
Rot. Bonds4

About N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide

N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide (PubChem CID 72839309) has the molecular formula C17H20ClFN2O2 and a molecular weight of 338.81 g/mol. Its IUPAC name is N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide
PubChem CID72839309
Molecular FormulaC17H20ClFN2O2
Molecular Weight338.81 g/mol
Exact Mass338.12
IUPAC NameN-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide
SMILESCC(=O)N1C[C@H](NC(=O)Cc2ccc(F)cc2Cl)[C@@H](C2CC2)C1
InChIInChI=1S/C17H20ClFN2O2/c1-10(22)21-8-14(11-2-3-11)16(9-21)20-17(23)6-12-4-5-13(19)7-15(12)18/h4-5,7,11,14,16H,2-3,6,8-9H2,1H3,(H,20,23)/t14-,16+/m1/s1
InChIKeyJNNMQVKPZPPZGX-ZBFHGGJFSA-N
XLogP2.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-4-fluorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
CID 70753664
1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-chloro-4-fluorophenyl)ethanone
CID 136555273
1-[4-[2-(2-chloro-4-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 136537667
N-[(3S,4R)-1-[2-(2-chloro-4-fluorophenyl)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
CID 72877340
2-(2-chloro-4-fluorophenyl)-N-(cyanomethyl)acetamide
CID 126773085
2-[(2-chloro-4-fluorophenyl)methylamino]-N-methylacetamide
CID 43214947
1-[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43745932
1-[4-[3-[[(2-chloro-4-fluorophenyl)methylamino]methyl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 45228706
N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 3236011
2-(2-chloro-4-fluorophenyl)-N-(2,6-dioxopiperidin-1-yl)acetamide
CID 57222080
(4S)-N-[(2-chloro-4-fluorophenyl)methyl]-1,3-dimethyl-2-oxoimidazolidine-4-carboxamide
CID 71463306
1-[4-[(5-fluoro-2-methylphenyl)methylamino]piperidin-1-yl]ethanone
CID 103943635

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide?
The IUPAC name of N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide (CID 72839309) is N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide is CC(=O)N1C[C@H](NC(=O)Cc2ccc(F)cc2Cl)[C@@H](C2CC2)C1.
What is the InChIKey of N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide?
The InChIKey is JNNMQVKPZPPZGX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H20ClFN2O2/c1-10(22)21-8-14(11-2-3-11)16(9-21)20-17(23)6-12-4-5-13(19)7-15(12)18/h4-5,7,11,14,16H,2-3,6,8-9H2,1H3,(H,20,23)/t14-,16+/m1/s1.
What are the key properties of N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide?
N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide has a molecular weight of 338.81 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 72839309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).