tert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate

C17H28N4O6 — CID 162376437

IUPACtert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate
SMILESCn1ccc(C2CC(N(O)C(=O)OC(C)(C)C)ON2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H28N4O6/c1-16(2,3)25-14(22)20(24)13-10-12(11-8-9-19(7)18-11)21(27-13)15(23)26-17(4,5)6/h8-9,12-13,24H,10H2,1-7H3
InChIKeyYGUHWLPTPBKKCN-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.99
Rot. Bonds2

About tert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate

tert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate (PubChem CID 162376437) has the molecular formula C17H28N4O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is tert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate
PubChem CID162376437
Molecular FormulaC17H28N4O6
Molecular Weight384.43 g/mol
Exact Mass384.20
IUPAC Nametert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate
SMILESCn1ccc(C2CC(N(O)C(=O)OC(C)(C)C)ON2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H28N4O6/c1-16(2,3)25-14(22)20(24)13-10-12(11-8-9-19(7)18-11)21(27-13)15(23)26-17(4,5)6/h8-9,12-13,24H,10H2,1-7H3
InChIKeyYGUHWLPTPBKKCN-UHFFFAOYSA-N
XLogP2.99
TPSA106.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate;3-(1-methylpyrazol-3-yl)-1,2-oxazolidine;2,2,2-trifluoroacetic acid
CID 175877396
tert-butyl (2R)-2-(1-propan-2-ylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 57984177
tert-butyl (2S)-2-(1-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 134554098
tert-butyl (2S)-2-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 134554099
Tert-butyl 3-(3-hydroxypropyl)pyrazole-1-carboxylate
CID 142757661
Tert-butyl 5-hydroxy-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate
CID 162376447
tert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate
CID 162376594
Tert-butyl 3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate
CID 162376613
tert-butyl N-hydroxy-N-[3-iodooxy-1-(1-methylpyrazol-3-yl)propyl]carbamate
CID 170000269
tert-butyl N-[(5S)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-5-yl]-N-ethylcarbamate
CID 177053845
tert-butyl (2S,5R)-2-(2-hydroxypropan-2-yloxymethyl)-5-(2-methylpyrazol-3-yl)pyrrolidine-1-carboxylate
CID 177364924
Tert-butyl 3-[amino-(1-methylpyrazol-3-yl)methyl]morpholine-4-carboxylate
CID 103554360

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate?
The IUPAC name of tert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate (CID 162376437) is tert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate is Cn1ccc(C2CC(N(O)C(=O)OC(C)(C)C)ON2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate?
The InChIKey is YGUHWLPTPBKKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O6/c1-16(2,3)25-14(22)20(24)13-10-12(11-8-9-19(7)18-11)21(27-13)15(23)26-17(4,5)6/h8-9,12-13,24H,10H2,1-7H3.
What are the key properties of tert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate?
tert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(1-methylpyrazol-3-yl)-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 162376437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).