[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone

C17H23N3O2 — CID 25479683

IUPAC[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
SMILESCC(C)c1nc2cc(C(=O)N3CC[C@H](N(C)C)C3)ccc2o1
InChIInChI=1S/C17H23N3O2/c1-11(2)16-18-14-9-12(5-6-15(14)22-16)17(21)20-8-7-13(10-20)19(3)4/h5-6,9,11,13H,7-8,10H2,1-4H3/t13-/m0/s1
InChIKeyQYECYLCQESNRER-ZDUSSCGKSA-N
MW301.39 g/mol
LogP2.73
Rot. Bonds3

About [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone (PubChem CID 25479683) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
PubChem CID25479683
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
SMILESCC(C)c1nc2cc(C(=O)N3CC[C@H](N(C)C)C3)ccc2o1
InChIInChI=1S/C17H23N3O2/c1-11(2)16-18-14-9-12(5-6-15(14)22-16)17(21)20-8-7-13(10-20)19(3)4/h5-6,9,11,13H,7-8,10H2,1-4H3/t13-/m0/s1
InChIKeyQYECYLCQESNRER-ZDUSSCGKSA-N
XLogP2.73
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
CID 97270049
[(3S)-3-(2-methylphenyl)piperidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
CID 25384156
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
2-methyl-5-[4-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 72849130
methyl (2R)-1-(2-propan-2-yl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate
CID 25296398
N,2-dimethyl-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-1,3-benzoxazole-5-carboxamide
CID 146099040
2-methyl-1-(2-propan-2-yl-1,3-benzoxazol-5-yl)propan-1-one
CID 82289176
7-[3-(dimethylamino)pyrrolidine-1-carbonyl]-3H-quinazolin-4-one
CID 155953976
[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone
CID 134405988
[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836
(3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166595

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone?
The IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone (CID 25479683) is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone is CC(C)c1nc2cc(C(=O)N3CC[C@H](N(C)C)C3)ccc2o1.
What is the InChIKey of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone?
The InChIKey is QYECYLCQESNRER-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-11(2)16-18-14-9-12(5-6-15(14)22-16)17(21)20-8-7-13(10-20)19(3)4/h5-6,9,11,13H,7-8,10H2,1-4H3/t13-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone?
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone has a molecular weight of 301.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone is sourced from PubChem (CID 25479683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).