(2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one

C15H21ClN2O2 — CID 97261184

IUPAC(2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one
SMILESCCC[C@H](N)C(=O)N1CC[C@@H](Oc2ccccc2Cl)C1
InChIInChI=1S/C15H21ClN2O2/c1-2-5-13(17)15(19)18-9-8-11(10-18)20-14-7-4-3-6-12(14)16/h3-4,6-7,11,13H,2,5,8-10,17H2,1H3/t11-,13+/m1/s1
InChIKeyDXRLVWDYRMPWRC-YPMHNXCESA-N
MW296.80 g/mol
LogP2.45
Rot. Bonds5

About (2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one

(2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one (PubChem CID 97261184) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one
PubChem CID97261184
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name(2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one
SMILESCCC[C@H](N)C(=O)N1CC[C@@H](Oc2ccccc2Cl)C1
InChIInChI=1S/C15H21ClN2O2/c1-2-5-13(17)15(19)18-9-8-11(10-18)20-14-7-4-3-6-12(14)16/h3-4,6-7,11,13H,2,5,8-10,17H2,1H3/t11-,13+/m1/s1
InChIKeyDXRLVWDYRMPWRC-YPMHNXCESA-N
XLogP2.45
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[(3S)-3-(2-chlorophenoxy)pyrrolidin-1-yl]propan-1-one
CID 124593505
(2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 91647253
3-amino-1-[3-(2-chlorophenoxy)piperidin-1-yl]butan-1-one
CID 120873460
2-[4-(2-chlorophenoxy)piperidin-1-yl]-2-oxoacetamide
CID 66875568
(3R)-3-(2-chlorophenoxy)-N-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 124514067
(2S)-1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 95861244
1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-hydroxy-2-phenylethanone
CID 70718116
1-[4-(2-chlorophenoxy)piperidin-1-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 70715112
2-amino-1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-cyclopropylpropan-1-one
CID 75483886
2-amino-1-(4-phenylazepan-1-yl)pentan-1-one
CID 119316138
3-(2-chlorophenoxy)-N-[[1-(2-methoxyethyl)cyclobutyl]methyl]pyrrolidine-1-carboxamide
CID 126785969
2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110048837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one?
The IUPAC name of (2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one (CID 97261184) is (2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one is CCC[C@H](N)C(=O)N1CC[C@@H](Oc2ccccc2Cl)C1.
What is the InChIKey of (2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one?
The InChIKey is DXRLVWDYRMPWRC-YPMHNXCESA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-2-5-13(17)15(19)18-9-8-11(10-18)20-14-7-4-3-6-12(14)16/h3-4,6-7,11,13H,2,5,8-10,17H2,1H3/t11-,13+/m1/s1.
What are the key properties of (2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one?
(2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one has a molecular weight of 296.80 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3R)-3-(2-chlorophenoxy)pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 97261184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).