(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one

C17H26N2O2 — CID 124588806

IUPAC(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
SMILESCc1cc(O[C@H](C)C(=O)N2CC[C@H](N)C2)ccc1C(C)C
InChIInChI=1S/C17H26N2O2/c1-11(2)16-6-5-15(9-12(16)3)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
InChIKeyHTCRNINMSOSBIR-KGLIPLIRSA-N
MW290.41 g/mol
LogP2.45
Rot. Bonds4

About (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one

(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one (PubChem CID 124588806) 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-(3-methyl-4-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
PubChem CID124588806
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
SMILESCc1cc(O[C@H](C)C(=O)N2CC[C@H](N)C2)ccc1C(C)C
InChIInChI=1S/C17H26N2O2/c1-11(2)16-6-5-15(9-12(16)3)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
InChIKeyHTCRNINMSOSBIR-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-(3-methyl-4-propan-2-ylphenoxy)propan-1-one with MolForge

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Related Compounds

1-(4-hydroxypiperidin-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 110895183
(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 124588788
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one;hydrochloride
CID 119546769
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119934342
(2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 95319915
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)propan-1-one;hydrochloride
CID 119412814
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
CID 119486041
6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175613
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-bromo-4-methylphenoxy)propan-1-one;hydrochloride
CID 122148474
1-(4-aminopiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 55037082
N-benzyl-1-[(2R)-2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]piperidine-4-carboxamide
CID 51958452
1-(4-aminopiperidin-1-yl)-2-(4-ethylphenoxy)propan-1-one
CID 82043331

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one (CID 124588806) is (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one is Cc1cc(O[C@H](C)C(=O)N2CC[C@H](N)C2)ccc1C(C)C.
What is the InChIKey of (2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one?
The InChIKey is HTCRNINMSOSBIR-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-11(2)16-6-5-15(9-12(16)3)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-(3-methyl-4-propan-2-ylphenoxy)propan-1-one?
(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-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-(3-methyl-4-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 124588806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).