(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid

C16H21ClN2O4 — CID 170308648

IUPAC(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid
SMILESCC(C)NC(=O)[C@H]1CN(C(=O)O)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H21ClN2O4/c1-10(2)18-15(20)14-8-19(16(21)22)13(9-23-14)7-11-3-5-12(17)6-4-11/h3-6,10,13-14H,7-9H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+/m0/s1
InChIKeyDRRUOAHGAFOKKB-UONOGXRCSA-N
MW340.81 g/mol
LogP2.15
Rot. Bonds4

About (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid

(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid (PubChem CID 170308648) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid
PubChem CID170308648
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid
SMILESCC(C)NC(=O)[C@H]1CN(C(=O)O)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C16H21ClN2O4/c1-10(2)18-15(20)14-8-19(16(21)22)13(9-23-14)7-11-3-5-12(17)6-4-11/h3-6,10,13-14H,7-9H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+/m0/s1
InChIKeyDRRUOAHGAFOKKB-UONOGXRCSA-N
XLogP2.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate
CID 169321024
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(2,5-dioxopyrrolidin-1-yl)methyl]morpholine-4-carboxylic acid
CID 170308609
tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155765993
tert-butyl (2R)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155576982
5-[(4-chlorophenyl)methyl]-N-methyl-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]morpholine-2-carboxamide
CID 170354834
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide
CID 169321127
tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate
CID 126667914
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
[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-ethylmorpholin-2-yl]methanol
CID 170360142
(2S)-1-[(4-chlorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-2-carboxamide
CID 100815825

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid (CID 170308648) is (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid is CC(C)NC(=O)[C@H]1CN(C(=O)O)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid?
The InChIKey is DRRUOAHGAFOKKB-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-10(2)18-15(20)14-8-19(16(21)22)13(9-23-14)7-11-3-5-12(17)6-4-11/h3-6,10,13-14H,7-9H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+/m0/s1.
What are the key properties of (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid?
(2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid has a molecular weight of 340.81 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylic acid is sourced from PubChem (CID 170308648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).