(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone

C24H32N2O4 — CID 46972647

IUPAC(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2noc3c2CC(C(C)(C)C)CC3)cc1OC
InChIInChI=1S/C24H32N2O4/c1-24(2,3)16-9-11-19-17(14-16)22(25-30-19)23(27)26-12-6-7-18(26)15-8-10-20(28-4)21(13-15)29-5/h8,10,13,16,18H,6-7,9,11-12,14H2,1-5H3
InChIKeyWASXPIOWNTWMBQ-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.82
Rot. Bonds4

About (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone

(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone (PubChem CID 46972647) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
PubChem CID46972647
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Name(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
SMILESCOc1ccc(C2CCCN2C(=O)c2noc3c2CC(C(C)(C)C)CC3)cc1OC
InChIInChI=1S/C24H32N2O4/c1-24(2,3)16-9-11-19-17(14-16)22(25-30-19)23(27)26-12-6-7-18(26)15-8-10-20(28-4)21(13-15)29-5/h8,10,13,16,18H,6-7,9,11-12,14H2,1-5H3
InChIKeyWASXPIOWNTWMBQ-UHFFFAOYSA-N
XLogP4.82
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 51583973
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 41139801
[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 29357961
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 42936298
5-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 125145135
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 56810913
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
[4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenyl]methylurea
CID 42938821
[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-(1,5-dimethylpyrrol-2-yl)methanone
CID 94618354
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 46603357
(3-chloro-4-hydroxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 42938983

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone (CID 46972647) is (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone is COc1ccc(C2CCCN2C(=O)c2noc3c2CC(C(C)(C)C)CC3)cc1OC.
What is the InChIKey of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
The InChIKey is WASXPIOWNTWMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-24(2,3)16-9-11-19-17(14-16)22(25-30-19)23(27)26-12-6-7-18(26)15-8-10-20(28-4)21(13-15)29-5/h8,10,13,16,18H,6-7,9,11-12,14H2,1-5H3.
What are the key properties of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone?
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone has a molecular weight of 412.53 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 46972647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).