(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one

C17H26N2O2 — CID 124588788

IUPAC(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
SMILESCc1ccc(C(C)C)c(O[C@H](C)C(=O)N2CC[C@H](N)C2)c1
InChIInChI=1S/C17H26N2O2/c1-11(2)15-6-5-12(3)9-16(15)21-13(4)17(20)19-8-7-14(18)10-19/h5-6,9,11,13-14H,7-8,10,18H2,1-4H3/t13-,14+/m1/s1
InChIKeyCRJOGIVOXLGTOZ-KGLIPLIRSA-N
MW290.41 g/mol
LogP2.45
Rot. Bonds4

About (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one

(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one (PubChem CID 124588788) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
PubChem CID124588788
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
SMILESCc1ccc(C(C)C)c(O[C@H](C)C(=O)N2CC[C@H](N)C2)c1
InChIInChI=1S/C17H26N2O2/c1-11(2)15-6-5-12(3)9-16(15)21-13(4)17(20)19-8-7-14(18)10-19/h5-6,9,11,13-14H,7-8,10,18H2,1-4H3/t13-,14+/m1/s1
InChIKeyCRJOGIVOXLGTOZ-KGLIPLIRSA-N
XLogP2.45
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one with MolForge

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Related Compounds

(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 124588806
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 122148474
1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 119376206
(2S)-1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 39416084
2-(5-methyl-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24696652
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride
CID 119412814
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 119664096
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride
CID 119664095
2-[methyl-[(4R)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399215
2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399213
4-hydroxy-1-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 119250789
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 78947051

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one (CID 124588788) is (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one is Cc1ccc(C(C)C)c(O[C@H](C)C(=O)N2CC[C@H](N)C2)c1.
What is the InChIKey of (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one?
The InChIKey is CRJOGIVOXLGTOZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-11(2)15-6-5-12(3)9-16(15)21-13(4)17(20)19-8-7-14(18)10-19/h5-6,9,11,13-14H,7-8,10,18H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one?
(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 124588788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).