tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate

C26H29ClN4O6 — CID 90156673

IUPACtert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](COc2nn(-c3ccccc3)c(NC(=O)Oc3ccccc3)c2Cl)C1
InChIInChI=1S/C26H29ClN4O6/c1-26(2,3)37-25(33)30-14-15-34-20(16-30)17-35-23-21(27)22(31(29-23)18-10-6-4-7-11-18)28-24(32)36-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3,(H,28,32)/t20-/m1/s1
InChIKeyDUNRPUHVCPPLBS-HXUWFJFHSA-N
MW528.99 g/mol
LogP5.15
Rot. Bonds6

About tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate

tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate (PubChem CID 90156673) has the molecular formula C26H29ClN4O6 and a molecular weight of 528.99 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate
PubChem CID90156673
Molecular FormulaC26H29ClN4O6
Molecular Weight528.99 g/mol
Exact Mass528.18
IUPAC Nametert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@@H](COc2nn(-c3ccccc3)c(NC(=O)Oc3ccccc3)c2Cl)C1
InChIInChI=1S/C26H29ClN4O6/c1-26(2,3)37-25(33)30-14-15-34-20(16-30)17-35-23-21(27)22(31(29-23)18-10-6-4-7-11-18)28-24(32)36-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3,(H,28,32)/t20-/m1/s1
InChIKeyDUNRPUHVCPPLBS-HXUWFJFHSA-N
XLogP5.15
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.99
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate
CID 90169141
tert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate
CID 144629328
tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate
CID 86706987
tert-butyl 2-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567725
tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567737
[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea
CID 144629265
tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
CID 24730238
tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate
CID 141474930
tert-butyl 2-(chloromethyl)morpholine-4-carboxylate;tert-butyl 2-[(4-methoxycarbonylphenoxy)methyl]morpholine-4-carboxylate;methyl 4-hydroxybenzoate
CID 159840394
tert-butyl (3R)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 175718295
tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 67238679
2-(4-phenoxycarbonylmorpholin-2-yl)acetic acid
CID 66435355

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate (CID 90156673) is tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@@H](COc2nn(-c3ccccc3)c(NC(=O)Oc3ccccc3)c2Cl)C1.
What is the InChIKey of tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate?
The InChIKey is DUNRPUHVCPPLBS-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H29ClN4O6/c1-26(2,3)37-25(33)30-14-15-34-20(16-30)17-35-23-21(27)22(31(29-23)18-10-6-4-7-11-18)28-24(32)36-19-12-8-5-9-13-19/h4-13,20H,14-17H2,1-3H3,(H,28,32)/t20-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate?
tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate has a molecular weight of 528.99 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 90156673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).