tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate

C18H25N3O3 — CID 71630205

IUPACtert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2nc3ccccc3o2)CC1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(22)21-10-8-13(9-11-21)12-19-16-20-14-6-4-5-7-15(14)23-16/h4-7,13H,8-12H2,1-3H3,(H,19,20)
InChIKeyOUQRVEYLQISCHK-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 71630205) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate
PubChem CID71630205
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2nc3ccccc3o2)CC1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(22)21-10-8-13(9-11-21)12-19-16-20-14-6-4-5-7-15(14)23-16/h4-7,13H,8-12H2,1-3H3,(H,19,20)
InChIKeyOUQRVEYLQISCHK-UHFFFAOYSA-N
XLogP3.89
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(1,3-benzoxazol-2-ylamino)piperidine-1-carboxylate
CID 71629873
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate
CID 71629265
tert-butyl 4-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 71630334
tert-butyl (3R)-3-[[1,3-benzoxazol-2-yl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167632
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylsulfonylmethyl)pyrrolidine-1-carboxylate
CID 97171431
tert-butyl 4-(1,3-benzoxazol-2-ylsulfinyl)piperidine-1-carboxylate
CID 71630000
tert-butyl 3-[1,3-benzoxazol-2-yl(methyl)amino]pyrrolidine-1-carboxylate
CID 71647127
tert-butyl (3R)-3-[[[3-(methylamino)quinoxalin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 97167816
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1,3-benzoxazol-2-amine
CID 71879901
tert-butyl (3S)-3-(1,3-benzoxazol-2-yloxymethyl)piperidine-1-carboxylate
CID 97172434
N-[[4-(aminomethyl)cyclohexyl]methyl]-1,3-benzoxazol-2-amine
CID 70938203
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate (CID 71630205) is tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2nc3ccccc3o2)CC1.
What is the InChIKey of tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is OUQRVEYLQISCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)24-17(22)21-10-8-13(9-11-21)12-19-16-20-14-6-4-5-7-15(14)23-16/h4-7,13H,8-12H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71630205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).