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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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).