tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate

C26H29ClN4O5 — CID 143659142

IUPACtert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)Nc1ccc(Cc2cn[nH]c2-c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C26H29ClN4O5/c1-26(2,3)36-25(34)31-10-11-35-15-21(31)24(33)29-19-7-4-16(5-8-19)12-17-14-28-30-23(17)20-13-18(27)6-9-22(20)32/h4-9,13-14,21,32H,10-12,15H2,1-3H3,(H,28,30)(H,29,33)/t21-/m0/s1
InChIKeyWBFBCOIIEPFBMM-NRFANRHFSA-N
MW512.99 g/mol
LogP4.60
Rot. Bonds5

About tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate

tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate (PubChem CID 143659142) has the molecular formula C26H29ClN4O5 and a molecular weight of 512.99 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate
PubChem CID143659142
Molecular FormulaC26H29ClN4O5
Molecular Weight512.99 g/mol
Exact Mass512.18
IUPAC Nametert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)Nc1ccc(Cc2cn[nH]c2-c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C26H29ClN4O5/c1-26(2,3)36-25(34)31-10-11-35-15-21(31)24(33)29-19-7-4-16(5-8-19)12-17-14-28-30-23(17)20-13-18(27)6-9-22(20)32/h4-9,13-14,21,32H,10-12,15H2,1-3H3,(H,28,30)(H,29,33)/t21-/m0/s1
InChIKeyWBFBCOIIEPFBMM-NRFANRHFSA-N
XLogP4.60
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.99
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 99811573
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CID 135974981
tert-butyl 3-[1-amino-2-(4-chlorophenyl)ethyl]morpholine-4-carboxylate
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tert-butyl 3-[2-(furan-3-yl)acetyl]morpholine-4-carboxylate
CID 103554111
tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100
tert-butyl (2S)-2-[[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 39683346
tert-butyl 3-(2,2-dimethylpropanoyl)morpholine-4-carboxylate
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tert-butyl 4-methylsulfinyloxy-2-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate;ethane
CID 143202355
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CID 66845289
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate (CID 143659142) is tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@H]1C(=O)Nc1ccc(Cc2cn[nH]c2-c2cc(Cl)ccc2O)cc1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate?
The InChIKey is WBFBCOIIEPFBMM-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29ClN4O5/c1-26(2,3)36-25(34)31-10-11-35-15-21(31)24(33)29-19-7-4-16(5-8-19)12-17-14-28-30-23(17)20-13-18(27)6-9-22(20)32/h4-9,13-14,21,32H,10-12,15H2,1-3H3,(H,28,30)(H,29,33)/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate?
tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate has a molecular weight of 512.99 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[[5-(5-chloro-2-hydroxyphenyl)-1H-pyrazol-4-yl]methyl]phenyl]carbamoyl]morpholine-4-carboxylate is sourced from PubChem (CID 143659142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).