(2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one

C17H26N2O2 — CID 100645710

IUPAC(2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one
SMILESCOc1ccc([C@@H]2CCN(C(=O)[C@@H](N)CC(C)C)C2)cc1
InChIInChI=1S/C17H26N2O2/c1-12(2)10-16(18)17(20)19-9-8-14(11-19)13-4-6-15(21-3)7-5-13/h4-7,12,14,16H,8-11,18H2,1-3H3/t14-,16+/m1/s1
InChIKeyGDOIPXYWVHULBQ-ZBFHGGJFSA-N
MW290.41 g/mol
LogP2.38
Rot. Bonds5

About (2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one

(2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one (PubChem CID 100645710) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one
PubChem CID100645710
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one
SMILESCOc1ccc([C@@H]2CCN(C(=O)[C@@H](N)CC(C)C)C2)cc1
InChIInChI=1S/C17H26N2O2/c1-12(2)10-16(18)17(20)19-9-8-14(11-19)13-4-6-15(21-3)7-5-13/h4-7,12,14,16H,8-11,18H2,1-3H3/t14-,16+/m1/s1
InChIKeyGDOIPXYWVHULBQ-ZBFHGGJFSA-N
XLogP2.38
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[3-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 119313373
(2R)-2-amino-1-[4-(4-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 119322388
(2S)-2-amino-4-methyl-1-(4-phenylazepan-1-yl)pentan-1-one;hydrochloride
CID 119770865
2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 18545089
cyclobutyl-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480734
2-cyclopentyl-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 93480750
2-[4-(4-methoxyphenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82133438
(2S)-2-amino-1-(3-phenylpyrrolidin-1-yl)butan-1-one
CID 79023414
(2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 64596670
2-amino-5-methoxy-1-(3-phenylpyrrolidin-1-yl)pentan-1-one
CID 81088436
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 52994035
(2S)-2-amino-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119678714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of (2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one (CID 100645710) is (2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one is COc1ccc([C@@H]2CCN(C(=O)[C@@H](N)CC(C)C)C2)cc1.
What is the InChIKey of (2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one?
The InChIKey is GDOIPXYWVHULBQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(2)10-16(18)17(20)19-9-8-14(11-19)13-4-6-15(21-3)7-5-13/h4-7,12,14,16H,8-11,18H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of (2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one?
(2S)-2-amino-1-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.38, 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-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 100645710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).