(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone

C16H24N2O2 — CID 17022431

IUPAC(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)C1CCc2onc(C(=O)N3CCCC3)c2C1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)11-6-7-13-12(10-11)14(17-20-13)15(19)18-8-4-5-9-18/h11H,4-10H2,1-3H3
InChIKeyKEXWCCSTCGWJDI-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.06
Rot. Bonds1

About (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone

(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone (PubChem CID 17022431) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone
PubChem CID17022431
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)C1CCc2onc(C(=O)N3CCCC3)c2C1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)11-6-7-13-12(10-11)14(17-20-13)15(19)18-8-4-5-9-18/h11H,4-10H2,1-3H3
InChIKeyKEXWCCSTCGWJDI-UHFFFAOYSA-N
XLogP3.06
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(5R)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 41139801
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325550
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19582948
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]propanamide
CID 155871943
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46972647
[(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
(5S)-N-(1-acetylpiperidin-4-yl)-5-tert-butyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 92626538
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzenesulfonamide
CID 155872967
5-tert-butyl-N-[(1-methylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19582083
3-(piperidine-1-carbonyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylic acid
CID 68643968
2-morpholin-4-yl-N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]acetamide
CID 155875485
5-tert-butyl-N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 15988854

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone (CID 17022431) is (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone is CC(C)(C)C1CCc2onc(C(=O)N3CCCC3)c2C1.
What is the InChIKey of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is KEXWCCSTCGWJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)11-6-7-13-12(10-11)14(17-20-13)15(19)18-8-4-5-9-18/h11H,4-10H2,1-3H3.
What are the key properties of (5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone?
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 276.38 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 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)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 17022431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).