4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid

C13H16ClNO3 — CID 114076020

IUPAC4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid
SMILESCc1cc(Cl)ccc1CN1CCOCC1C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-9-6-11(14)3-2-10(9)7-15-4-5-18-8-12(15)13(16)17/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyRQMZWMQFJXDESB-UHFFFAOYSA-N
MW269.73 g/mol
LogP1.93
Rot. Bonds3

About 4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid

4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid (PubChem CID 114076020) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid
PubChem CID114076020
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid
SMILESCc1cc(Cl)ccc1CN1CCOCC1C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-9-6-11(14)3-2-10(9)7-15-4-5-18-8-12(15)13(16)17/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyRQMZWMQFJXDESB-UHFFFAOYSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2,4-dichlorophenyl)-2-methylpropanoyl]morpholine-3-carboxylic acid
CID 119216451
methyl 4-[(5-chloro-2-methoxyphenyl)methyl]morpholine-3-carboxylate
CID 115670695
methyl 4-[[4-(aminomethyl)-2-methylphenyl]methyl]morpholine-3-carboxylate
CID 114478936
4-[(5-chloroquinolin-8-yl)methyl]morpholine-3-carboxylic acid
CID 115960550
4-[(5-methyl-2-pyridinyl)methyl]morpholine-3-carboxylic acid
CID 81320292
(3R)-4-[2-(5-chloro-2-methoxyphenyl)acetyl]morpholine-3-carboxylic acid
CID 124513245
2-(4-chloro-2-methylphenyl)-1-morpholin-4-ylethanone
CID 67968225
(3R)-4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]morpholine-3-carboxylic acid
CID 91840072
4-[(4-cyano-2-methylphenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 114481288
4-[(6-methylpyrazin-2-yl)methyl]morpholine-3-carboxylic acid
CID 82389048
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid (CID 114076020) is 4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid is Cc1cc(Cl)ccc1CN1CCOCC1C(=O)O.
What is the InChIKey of 4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid?
The InChIKey is RQMZWMQFJXDESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9-6-11(14)3-2-10(9)7-15-4-5-18-8-12(15)13(16)17/h2-3,6,12H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid?
4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 114076020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).