tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate

C21H28N4O6 — CID 66912098

IUPACtert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)CNC(=O)c1cccc2oc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C21H28N4O6/c1-21(2,3)31-20(28)25-10-8-13(9-11-25)23-19-24-17-14(6-5-7-15(17)30-19)18(27)22-12-16(26)29-4/h5-7,13H,8-12H2,1-4H3,(H,22,27)(H,23,24)
InChIKeyFLSWQVCQQBQPDI-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.54
Rot. Bonds5

About tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 66912098) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate
PubChem CID66912098
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Nametert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)CNC(=O)c1cccc2oc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C21H28N4O6/c1-21(2,3)31-20(28)25-10-8-13(9-11-25)23-19-24-17-14(6-5-7-15(17)30-19)18(27)22-12-16(26)29-4/h5-7,13H,8-12H2,1-4H3,(H,22,27)(H,23,24)
InChIKeyFLSWQVCQQBQPDI-UHFFFAOYSA-N
XLogP2.54
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate with MolForge

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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-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 4-[(1,3-benzoxazol-2-ylamino)methyl]piperidine-1-carboxylate
CID 71630205
tert-butyl 4-(1H-benzimidazole-4-carbonylamino)piperidine-1-carboxylate
CID 140513124
methyl 2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873570
methyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylate
CID 66873931
2-[(2R,6R)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66873266
methyl 2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazole-4-carboxylate
CID 66912073
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
tert-butyl 3-[(5-nitro-1,3-benzoxazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629655
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate (CID 66912098) is tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate is COC(=O)CNC(=O)c1cccc2oc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is FLSWQVCQQBQPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-21(2,3)31-20(28)25-10-8-13(9-11-25)23-19-24-17-14(6-5-7-15(17)30-19)18(27)22-12-16(26)29-4/h5-7,13H,8-12H2,1-4H3,(H,22,27)(H,23,24).
What are the key properties of tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,3-benzoxazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66912098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).