tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate

C20H29ClN2O4 — CID 169321024

IUPACtert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate
SMILESCC(C)NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C20H29ClN2O4/c1-13(2)22-18(24)17-11-23(19(25)27-20(3,4)5)16(12-26-17)10-14-6-8-15(21)9-7-14/h6-9,13,16-17H,10-12H2,1-5H3,(H,22,24)/t16-,17+/m0/s1
InChIKeyBAQWHPFAOUCOMD-DLBZAZTESA-N
MW396.92 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate

tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate (PubChem CID 169321024) has the molecular formula C20H29ClN2O4 and a molecular weight of 396.92 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate
PubChem CID169321024
Molecular FormulaC20H29ClN2O4
Molecular Weight396.92 g/mol
Exact Mass396.18
IUPAC Nametert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate
SMILESCC(C)NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C20H29ClN2O4/c1-13(2)22-18(24)17-11-23(19(25)27-20(3,4)5)16(12-26-17)10-14-6-8-15(21)9-7-14/h6-9,13,16-17H,10-12H2,1-5H3,(H,22,24)/t16-,17+/m0/s1
InChIKeyBAQWHPFAOUCOMD-DLBZAZTESA-N
XLogP3.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155576982
tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155765993
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid
CID 170308648
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate
CID 160778510
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-fluoropropan-2-yl)morpholine-4-carboxylate
CID 155765780
magnesium;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-hydroxypropan-2-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate;carbanide;oxolane;bromide
CID 160980346
tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate
CID 126667914
tert-butyl 5-[(4-chlorophenyl)methyl]-2-(2-methylpyrazol-3-yl)morpholine-4-carboxylate
CID 155577150
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2-oxopiperidin-1-yl)methyl]morpholine-4-carboxylate
CID 155765936
tert-butyl 5-[(4-chlorophenyl)methyl]-2-(1,5-dimethylpyrazol-3-yl)morpholine-4-carboxylate;ethane
CID 155577146
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-2-(cyanomethyl)morpholine-4-carboxylate;tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(methylsulfonyloxymethyl)morpholine-4-carboxylate
CID 162111328

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate (CID 169321024) is tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate is CC(C)NC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate?
The InChIKey is BAQWHPFAOUCOMD-DLBZAZTESA-N. The full InChI is InChI=1S/C20H29ClN2O4/c1-13(2)22-18(24)17-11-23(19(25)27-20(3,4)5)16(12-26-17)10-14-6-8-15(21)9-7-14/h6-9,13,16-17H,10-12H2,1-5H3,(H,22,24)/t16-,17+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate?
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate has a molecular weight of 396.92 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate is sourced from PubChem (CID 169321024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).