tert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate

C18H22ClFN4O3 — CID 100761156

IUPACtert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1c1ncn(Cc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C18H22ClFN4O3/c1-18(2,3)27-17(25)24-6-7-26-10-15(24)16-21-11-23(22-16)9-12-4-5-14(20)13(19)8-12/h4-5,8,11,15H,6-7,9-10H2,1-3H3/t15-/m0/s1
InChIKeyYCDPVWKQNJYKPG-HNNXBMFYSA-N
MW396.85 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate

tert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate (PubChem CID 100761156) has the molecular formula C18H22ClFN4O3 and a molecular weight of 396.85 g/mol. Its IUPAC name is tert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate
PubChem CID100761156
Molecular FormulaC18H22ClFN4O3
Molecular Weight396.85 g/mol
Exact Mass396.14
IUPAC Nametert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1c1ncn(Cc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C18H22ClFN4O3/c1-18(2,3)27-17(25)24-6-7-26-10-15(24)16-21-11-23(22-16)9-12-4-5-14(20)13(19)8-12/h4-5,8,11,15H,6-7,9-10H2,1-3H3/t15-/m0/s1
InChIKeyYCDPVWKQNJYKPG-HNNXBMFYSA-N
XLogP3.43
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[1-(5-amino-3-fluoro-2-pyridinyl)-1,2,4-triazol-3-yl]morpholine-4-carboxylate
CID 177148199
tert-butyl 3-(5-aminopyrimidin-2-yl)morpholine-4-carboxylate
CID 172992700
tert-butyl 3-(6-chloroisoquinolin-8-yl)morpholine-4-carboxylate
CID 164912666
tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate
CID 172748859
4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
CID 167734448
tert-butyl 3-[1-amino-2-(4-chlorophenyl)ethyl]morpholine-4-carboxylate
CID 103554529
tert-butyl 3-(4-amino-2-pyridinyl)morpholine-4-carboxylate
CID 166160542
tert-butyl (3S)-3-(1,2,4-oxadiazol-5-yl)morpholine-4-carboxylate
CID 124709726
tert-butyl (3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)morpholine-4-carboxylate
CID 97184598
tert-butyl (3R)-3-(4-aminophenyl)morpholine-4-carboxylate
CID 67388382
2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 118540100
(2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid
CID 66845289

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate (CID 100761156) is tert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@H]1c1ncn(Cc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of tert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate?
The InChIKey is YCDPVWKQNJYKPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22ClFN4O3/c1-18(2,3)27-17(25)24-6-7-26-10-15(24)16-21-11-23(22-16)9-12-4-5-14(20)13(19)8-12/h4-5,8,11,15H,6-7,9-10H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate?
tert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate has a molecular weight of 396.85 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[1-[(3-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]morpholine-4-carboxylate is sourced from PubChem (CID 100761156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).