(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

C17H26N2O — CID 121450401

IUPAC(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C17H26N2O/c1-17(2,3)14-8-6-13(7-9-14)16(20)19-11-10-15(12-19)18(4)5/h6-9,15H,10-12H2,1-5H3/t15-/m0/s1
InChIKeyMOZHXEOGNYFMJS-HNNXBMFYSA-N
MW274.41 g/mol
LogP2.76
Rot. Bonds2

About (4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone

(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 121450401) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID121450401
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@H]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C17H26N2O/c1-17(2,3)14-8-6-13(7-9-14)16(20)19-11-10-15(12-19)18(4)5/h6-9,15H,10-12H2,1-5H3/t15-/m0/s1
InChIKeyMOZHXEOGNYFMJS-HNNXBMFYSA-N
XLogP2.76
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
(4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 110440237
(4-tert-butylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58949513
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413934
(4-tert-butylphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 159043850
(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone
CID 79879858
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836
(4-tert-butylphenyl)-(3-chloropiperidin-1-yl)methanone
CID 63392824
(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone;hydrochloride
CID 119592537
[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 121450401) is (4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)[C@H]1CCN(C(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of (4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is MOZHXEOGNYFMJS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(2,3)14-8-6-13(7-9-14)16(20)19-11-10-15(12-19)18(4)5/h6-9,15H,10-12H2,1-5H3/t15-/m0/s1.
What are the key properties of (4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 274.41 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 121450401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).