tert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate

C20H27N5O5 — CID 125003737

IUPACtert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate
SMILESCOC(=O)Cn1cc(Nc2cccc([C@H]3CN(C(=O)OC(C)(C)C)CCO3)n2)cn1
InChIInChI=1S/C20H27N5O5/c1-20(2,3)30-19(27)24-8-9-29-16(12-24)15-6-5-7-17(23-15)22-14-10-21-25(11-14)13-18(26)28-4/h5-7,10-11,16H,8-9,12-13H2,1-4H3,(H,22,23)/t16-/m1/s1
InChIKeySTPLNMXLEMXAFD-MRXNPFEDSA-N
MW417.47 g/mol
LogP2.50
Rot. Bonds5

About tert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate (PubChem CID 125003737) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is tert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate
PubChem CID125003737
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Nametert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate
SMILESCOC(=O)Cn1cc(Nc2cccc([C@H]3CN(C(=O)OC(C)(C)C)CCO3)n2)cn1
InChIInChI=1S/C20H27N5O5/c1-20(2,3)30-19(27)24-8-9-29-16(12-24)15-6-5-7-17(23-15)22-14-10-21-25(11-14)13-18(26)28-4/h5-7,10-11,16H,8-9,12-13H2,1-4H3,(H,22,23)/t16-/m1/s1
InChIKeySTPLNMXLEMXAFD-MRXNPFEDSA-N
XLogP2.50
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate (CID 125003737) is tert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate is COC(=O)Cn1cc(Nc2cccc([C@H]3CN(C(=O)OC(C)(C)C)CCO3)n2)cn1.
What is the InChIKey of tert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate?
The InChIKey is STPLNMXLEMXAFD-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-20(2,3)30-19(27)24-8-9-29-16(12-24)15-6-5-7-17(23-15)22-14-10-21-25(11-14)13-18(26)28-4/h5-7,10-11,16H,8-9,12-13H2,1-4H3,(H,22,23)/t16-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate has a molecular weight of 417.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate is sourced from PubChem (CID 125003737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).