(2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride

C15H22Cl2FN3O — CID 120874045

IUPAC(2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride
SMILESCCN1CCC(NC(=O)[C@@H](C)N)C1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C15H21ClFN3O.ClH/c1-3-20-7-6-13(19-15(21)9(2)18)14(20)10-4-5-11(16)12(17)8-10;/h4-5,8-9,13-14H,3,6-7,18H2,1-2H3,(H,19,21);1H/t9-,13?,14?;/m1./s1
InChIKeyCLUSDYFXZLLVSR-MXISFOATSA-N
MW350.27 g/mol
LogP2.50
Rot. Bonds4

About (2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride

(2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride (PubChem CID 120874045) has the molecular formula C15H22Cl2FN3O and a molecular weight of 350.27 g/mol. Its IUPAC name is (2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride
PubChem CID120874045
Molecular FormulaC15H22Cl2FN3O
Molecular Weight350.27 g/mol
Exact Mass349.11
IUPAC Name(2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride
SMILESCCN1CCC(NC(=O)[C@@H](C)N)C1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C15H21ClFN3O.ClH/c1-3-20-7-6-13(19-15(21)9(2)18)14(20)10-4-5-11(16)12(17)8-10;/h4-5,8-9,13-14H,3,6-7,18H2,1-2H3,(H,19,21);1H/t9-,13?,14?;/m1./s1
InChIKeyCLUSDYFXZLLVSR-MXISFOATSA-N
XLogP2.50
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]-2-methylpiperidine-4-carboxamide
CID 120641228
1-[(2R,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 124721646
cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066287
3-[[1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-yl]amino]butanamide
CID 86787162
(2R,3S)-2-(4-chloro-3-fluorophenyl)-1-propylpyrrolidin-3-amine
CID 178196605
4-[[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]amino]methyl]benzamide
CID 102561127
cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066314
N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]furan-3-carboxamide
CID 124778682
N-[(2S,3S)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]furan-3-carboxamide
CID 97242613
(2R)-N-[(2S,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-6-oxopiperidine-2-carboxamide
CID 146150243
N-[(2R,3R)-2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]furan-2-carboxamide
CID 124778983
ethyl 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-3-oxopropanoate
CID 139021689

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride?
The IUPAC name of (2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride (CID 120874045) is (2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride.
What is the SMILES notation for (2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride?
The canonical SMILES for (2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride is CCN1CCC(NC(=O)[C@@H](C)N)C1c1ccc(Cl)c(F)c1.Cl.
What is the InChIKey of (2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride?
The InChIKey is CLUSDYFXZLLVSR-MXISFOATSA-N. The full InChI is InChI=1S/C15H21ClFN3O.ClH/c1-3-20-7-6-13(19-15(21)9(2)18)14(20)10-4-5-11(16)12(17)8-10;/h4-5,8-9,13-14H,3,6-7,18H2,1-2H3,(H,19,21);1H/t9-,13?,14?;/m1./s1.
What are the key properties of (2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride?
(2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride has a molecular weight of 350.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[2-(4-chloro-3-fluorophenyl)-1-ethylpyrrolidin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 120874045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).