(2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one

C20H32N2O2 — CID 97213552

IUPAC(2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CC[C@@H](CN(C)C)C1
InChIInChI=1S/C20H32N2O2/c1-15(19(23)22-12-11-16(14-22)13-21(5)6)24-18-9-7-17(8-10-18)20(2,3)4/h7-10,15-16H,11-14H2,1-6H3/t15-,16+/m1/s1
InChIKeyWIMHLBGYOYJYCN-CVEARBPZSA-N
MW332.49 g/mol
LogP3.16
Rot. Bonds5

About (2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one

(2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 97213552) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID97213552
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name(2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CC[C@@H](CN(C)C)C1
InChIInChI=1S/C20H32N2O2/c1-15(19(23)22-12-11-16(14-22)13-21(5)6)24-18-9-7-17(8-10-18)20(2,3)4/h7-10,15-16H,11-14H2,1-6H3/t15-,16+/m1/s1
InChIKeyWIMHLBGYOYJYCN-CVEARBPZSA-N
XLogP3.16
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-tert-butylphenoxy)-1-[(3R)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one
CID 97213549
2-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]acetic acid
CID 119177809
2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395820
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 55065748
(2R)-2-(4-tert-butylphenoxy)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 6554590
N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-4-yl]propane-1-sulfonamide
CID 55655152
(2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613300
N-[1-[2-(4-tert-butylphenoxy)propanoyl]piperidin-3-yl]ethanesulfonamide
CID 47082365
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methylsulfanylphenoxy)propan-1-one;hydrochloride
CID 119484203
2-[1-[2-(4-methoxyphenoxy)propanoyl]piperidin-4-yl]acetic acid
CID 119178547
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534667

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one (CID 97213552) is (2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one is C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CC[C@@H](CN(C)C)C1.
What is the InChIKey of (2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is WIMHLBGYOYJYCN-CVEARBPZSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-15(19(23)22-12-11-16(14-22)13-21(5)6)24-18-9-7-17(8-10-18)20(2,3)4/h7-10,15-16H,11-14H2,1-6H3/t15-,16+/m1/s1.
What are the key properties of (2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one?
(2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 332.49 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-tert-butylphenoxy)-1-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 97213552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).