3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid

C18H26N2O4 — CID 99944117

IUPAC3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCO[C@@H](CN3CCOCC3)C2)c1
InChIInChI=1S/C18H26N2O4/c21-18(22)16-4-1-3-15(11-16)12-20-5-2-8-24-17(14-20)13-19-6-9-23-10-7-19/h1,3-4,11,17H,2,5-10,12-14H2,(H,21,22)/t17-/m0/s1
InChIKeyMNYBSPWKOALXQG-KRWDZBQOSA-N
MW334.42 g/mol
LogP1.31
Rot. Bonds5

About 3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid

3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid (PubChem CID 99944117) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
PubChem CID99944117
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN2CCCO[C@@H](CN3CCOCC3)C2)c1
InChIInChI=1S/C18H26N2O4/c21-18(22)16-4-1-3-15(11-16)12-20-5-2-8-24-17(14-20)13-19-6-9-23-10-7-19/h1,3-4,11,17H,2,5-10,12-14H2,(H,21,22)/t17-/m0/s1
InChIKeyMNYBSPWKOALXQG-KRWDZBQOSA-N
XLogP1.31
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
CID 122032440
4-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74234750
3-[[2-(2-aminoethyl)morpholin-4-yl]methyl]benzoic acid;dihydrochloride
CID 154906261
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74232188
3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid
CID 122034694
4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74242478
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
bis[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 152548032
(4-benzylmorpholin-2-yl)methanol;4-benzyl-1,4-oxazepane
CID 66663131
2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99951683
3-[[(2S)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]methyl]benzamide
CID 95299116
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid (CID 99944117) is 3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid is O=C(O)c1cccc(CN2CCCO[C@@H](CN3CCOCC3)C2)c1.
What is the InChIKey of 3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
The InChIKey is MNYBSPWKOALXQG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26N2O4/c21-18(22)16-4-1-3-15(11-16)12-20-5-2-8-24-17(14-20)13-19-6-9-23-10-7-19/h1,3-4,11,17H,2,5-10,12-14H2,(H,21,22)/t17-/m0/s1.
What are the key properties of 3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid has a molecular weight of 334.42 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid is sourced from PubChem (CID 99944117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).