N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide

C17H21ClFN3O2 — CID 133127632

IUPACN-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide
SMILESNC(=O)CN1C[C@@H](NC(=O)Cc2c(F)cccc2Cl)[C@H](C2CC2)C1
InChIInChI=1S/C17H21ClFN3O2/c18-13-2-1-3-14(19)11(13)6-17(24)21-15-8-22(9-16(20)23)7-12(15)10-4-5-10/h1-3,10,12,15H,4-9H2,(H2,20,23)(H,21,24)/t12-,15+/m0/s1
InChIKeyGTEMRXGRVWCWSY-SWLSCSKDSA-N
MW353.83 g/mol
LogP1.33
Rot. Bonds6

About N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide

N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide (PubChem CID 133127632) has the molecular formula C17H21ClFN3O2 and a molecular weight of 353.83 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide
PubChem CID133127632
Molecular FormulaC17H21ClFN3O2
Molecular Weight353.83 g/mol
Exact Mass353.13
IUPAC NameN-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide
SMILESNC(=O)CN1C[C@@H](NC(=O)Cc2c(F)cccc2Cl)[C@H](C2CC2)C1
InChIInChI=1S/C17H21ClFN3O2/c18-13-2-1-3-14(19)11(13)6-17(24)21-15-8-22(9-16(20)23)7-12(15)10-4-5-10/h1-3,10,12,15H,4-9H2,(H2,20,23)(H,21,24)/t12-,15+/m0/s1
InChIKeyGTEMRXGRVWCWSY-SWLSCSKDSA-N
XLogP1.33
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 134047741
N-(4-chlorocyclohexyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 114297195
2-(2-chloro-6-fluorophenyl)-N-cyclohexylacetamide
CID 974091
2-(2-chloro-6-fluorophenyl)-N-pyrrolidin-3-ylacetamide
CID 55068411
2-(2-chloro-6-fluorophenyl)-N-[(2S,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]acetamide
CID 97061922
4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 66222666
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetamide
CID 7030009
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 43596096
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453
2-(2-chloro-6-fluorophenyl)-N-[[2-(chloromethyl)cyclohexyl]methyl]acetamide
CID 114307086
N-[1-(aminomethyl)cyclopentyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 63887000
N-(4-tert-butylcyclohexyl)-2-(2-chloro-6-fluorophenyl)acetamide;carbonic acid
CID 22076120

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide?
The IUPAC name of N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide (CID 133127632) is N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide.
What is the SMILES notation for N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide?
The canonical SMILES for N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide is NC(=O)CN1C[C@@H](NC(=O)Cc2c(F)cccc2Cl)[C@H](C2CC2)C1.
What is the InChIKey of N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide?
The InChIKey is GTEMRXGRVWCWSY-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H21ClFN3O2/c18-13-2-1-3-14(19)11(13)6-17(24)21-15-8-22(9-16(20)23)7-12(15)10-4-5-10/h1-3,10,12,15H,4-9H2,(H2,20,23)(H,21,24)/t12-,15+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide?
N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide has a molecular weight of 353.83 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-cyclopropylpyrrolidin-3-yl]-2-(2-chloro-6-fluorophenyl)acetamide is sourced from PubChem (CID 133127632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).