2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate

C17H23N3O3 — CID 11992420

IUPAC2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)12-22-16(21)20-10-8-19(9-11-20)15-18-13-6-4-5-7-14(13)23-15/h4-7H,8-12H2,1-3H3
InChIKeyNZTBLUBWAMTPHW-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.13
Rot. Bonds2

About 2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate

2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate (PubChem CID 11992420) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate
PubChem CID11992420
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate
SMILESCC(C)(C)COC(=O)N1CCN(c2nc3ccccc3o2)CC1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)12-22-16(21)20-10-8-19(9-11-20)15-18-13-6-4-5-7-14(13)23-15/h4-7H,8-12H2,1-3H3
InChIKeyNZTBLUBWAMTPHW-UHFFFAOYSA-N
XLogP3.13
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-3-methoxybutan-1-one;dihydrochloride
CID 120596631
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]butanamide
CID 121109371
2-methylprop-2-enyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 78846667
(2-amino-5-methyl-1H-imidazol-4-yl)-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]methanone
CID 166613008
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-(2-ethylsulfanylpyrimidin-5-yl)methanone
CID 166471741
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 131899516
N-[5-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-pyridinyl]-2,2-dimethylpropanamide
CID 163357235
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
CID 77088988
tert-butyl N-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]carbamate
CID 71632159
1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 171357656

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate (CID 11992420) is 2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate is CC(C)(C)COC(=O)N1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of 2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate?
The InChIKey is NZTBLUBWAMTPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,3)12-22-16(21)20-10-8-19(9-11-20)15-18-13-6-4-5-7-14(13)23-15/h4-7H,8-12H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate?
2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-(1,3-benzoxazol-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 11992420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).