tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine — IUPAC name, SMILES, InChIKey & properties

Name: tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine

tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine (PubChem CID 159571127) has the molecular formula C108H174N14O3 and a molecular weight of 1716.67 g/mol. Its IUPAC name is tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine.

Molecular Properties

Compound Name	tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine
PubChem CID	159571127
Molecular Formula	C108H174N14O3
Molecular Weight	1716.67 g/mol
Exact Mass	1715.39
IUPAC Name	tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine
SMILES	CC(C)(C)C1CC1.CC(C)(C)C1CCNCC1.CC(C)(C)C1CCOCC1.CC(C)(C)c1ccc2c(c1)CC(=O)N2.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncnc1.Cc1noc(C)c1C(C)(C)C.Cn1cc(C(C)(C)C)cn1.Cn1ncc2ccc(C(C)(C)C)cc21
InChI	InChI=1S/C12H16N2.C12H15NO.C9H15NO.C9H19N.3C9H13N.C9H18O.C8H14N2.C8H12N2.C7H12N2.C7H14/c1-12(2,3)10-6-5-9-8-13-14(4)11(9)7-10;1-12(2,3)9-4-5-10-8(6-9)7-11(14)13-10;1-6-8(9(3,4)5)7(2)11-10-6;21-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-4-9-6-10-5-7;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-6/h5-8H,1-4H3;4-6H,7H2,1-3H3,(H,13,14);1-5H3;8,10H,4-7H2,1-3H3;34-7H,1-3H3;8H,4-7H2,1-3H3;5-6H,1-4H3;4-6H,1-3H3;4-5H,1-3H3,(H,8,9);6H,4-5H2,1-3H3
InChIKey	MHVHVUIDWUGJBN-UHFFFAOYSA-N
XLogP	27.21
TPSA	205.16 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds
Heavy Atoms	125
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1716.67
LogP ≤ 5	27.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Analyze tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine?

The IUPAC name of tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine (CID 159571127) is tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine.

What is the SMILES notation for tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine?

The canonical SMILES for tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine is CC(C)(C)C1CC1.CC(C)(C)C1CCNCC1.CC(C)(C)C1CCOCC1.CC(C)(C)c1ccc2c(c1)CC(=O)N2.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cncnc1.Cc1noc(C)c1C(C)(C)C.Cn1cc(C(C)(C)C)cn1.Cn1ncc2ccc(C(C)(C)C)cc21.

What is the InChIKey of tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine?

The InChIKey is MHVHVUIDWUGJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C12H15NO.C9H15NO.C9H19N.3C9H13N.C9H18O.C8H14N2.C8H12N2.C7H12N2.C7H14/c1-12(2,3)10-6-5-9-8-13-14(4)11(9)7-10;1-12(2,3)9-4-5-10-8(6-9)7-11(14)13-10;1-6-8(9(3,4)5)7(2)11-10-6;2*1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-4-9-6-10-5-7;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-6/h5-8H,1-4H3;4-6H,7H2,1-3H3,(H,13,14);1-5H3;8,10H,4-7H2,1-3H3;3*4-7H,1-3H3;8H,4-7H2,1-3H3;5-6H,1-4H3;4-6H,1-3H3;4-5H,1-3H3,(H,8,9);6H,4-5H2,1-3H3.

What are the key properties of tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine?

Where does this data come from?

All data for tert-butylcyclopropane;5-tert-butyl-1,3-dihydroindol-2-one;4-tert-butyl-3,5-dimethyl-1,2-oxazole;6-tert-butyl-1-methylindazole;4-tert-butyl-1-methylpyrazole;4-tert-butyloxane;4-tert-butylpiperidine;4-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butylpyrimidine is sourced from PubChem (CID 159571127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).