(2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid

C18H24ClNO6 — CID 129468827

IUPAC(2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCO[C@@H](C(=O)O)C2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C18H24ClNO6/c1-11(2)4-6-26-16-13(19)8-12(9-14(16)24-3)17(21)20-5-7-25-15(10-20)18(22)23/h8-9,11,15H,4-7,10H2,1-3H3,(H,22,23)/t15-/m1/s1
InChIKeyNYVMYPKJCIRGLX-OAHLLOKOSA-N
MW385.84 g/mol
LogP2.70
Rot. Bonds7

About (2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid

(2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid (PubChem CID 129468827) has the molecular formula C18H24ClNO6 and a molecular weight of 385.84 g/mol. Its IUPAC name is (2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid
PubChem CID129468827
Molecular FormulaC18H24ClNO6
Molecular Weight385.84 g/mol
Exact Mass385.13
IUPAC Name(2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2CCO[C@@H](C(=O)O)C2)cc(Cl)c1OCCC(C)C
InChIInChI=1S/C18H24ClNO6/c1-11(2)4-6-26-16-13(19)8-12(9-14(16)24-3)17(21)20-5-7-25-15(10-20)18(22)23/h8-9,11,15H,4-7,10H2,1-3H3,(H,22,23)/t15-/m1/s1
InChIKeyNYVMYPKJCIRGLX-OAHLLOKOSA-N
XLogP2.70
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-chloro-5-methoxy-4-propoxybenzoyl)morpholine-2-carboxylic acid
CID 119239798
(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113443
1-[4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777676
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759581
(2R)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholine-2-carboxylic acid
CID 129466116
4-[3-methoxy-4-(2-methylpropoxy)benzoyl]morpholine-2-carboxylic acid
CID 119357851
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 120659326
4-(5-chloro-6-propan-2-yloxypyridine-3-carbonyl)morpholine-2-carboxylic acid
CID 126794365
2-[4-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]morpholin-2-yl]acetic acid
CID 119247780
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 167837907
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-piperidin-1-ylmethanone
CID 112759339
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 60591480

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid (CID 129468827) is (2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid is COc1cc(C(=O)N2CCO[C@@H](C(=O)O)C2)cc(Cl)c1OCCC(C)C.
What is the InChIKey of (2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid?
The InChIKey is NYVMYPKJCIRGLX-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24ClNO6/c1-11(2)4-6-26-16-13(19)8-12(9-14(16)24-3)17(21)20-5-7-25-15(10-20)18(22)23/h8-9,11,15H,4-7,10H2,1-3H3,(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid?
(2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid has a molecular weight of 385.84 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 129468827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).