4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid

C16H23NO5 — CID 138384668

IUPAC4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
SMILESCOCc1cc(CN2CCOCC(C(=O)O)C2)ccc1OC
InChIInChI=1S/C16H23NO5/c1-20-10-13-7-12(3-4-15(13)21-2)8-17-5-6-22-11-14(9-17)16(18)19/h3-4,7,14H,5-6,8-11H2,1-2H3,(H,18,19)
InChIKeyWOZZIWVPXBMWTJ-UHFFFAOYSA-N
MW309.36 g/mol
LogP1.37
Rot. Bonds6

About 4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid

4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid (PubChem CID 138384668) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid.

Molecular Properties

Compound Name4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
PubChem CID138384668
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
SMILESCOCc1cc(CN2CCOCC(C(=O)O)C2)ccc1OC
InChIInChI=1S/C16H23NO5/c1-20-10-13-7-12(3-4-15(13)21-2)8-17-5-6-22-11-14(9-17)16(18)19/h3-4,7,14H,5-6,8-11H2,1-2H3,(H,18,19)
InChIKeyWOZZIWVPXBMWTJ-UHFFFAOYSA-N
XLogP1.37
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133122949
[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]-(3-methoxyphenyl)methanone
CID 42453819
(3-fluoro-4-methoxyphenyl)-[(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 25376846
3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97200432
(3S,4S)-4-benzyl-3-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 155918422
1-[(3-hydroxy-4-methoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071834
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
1-[(5-ethyl-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3571915
(3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 164691677
2-[3-[(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126443309
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
(3R,4S)-4-hydroxy-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-3-propylpiperidine-3-carboxylic acid
CID 163304896

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid?
The IUPAC name of 4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid (CID 138384668) is 4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid.
What is the SMILES notation for 4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid?
The canonical SMILES for 4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid is COCc1cc(CN2CCOCC(C(=O)O)C2)ccc1OC.
What is the InChIKey of 4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid?
The InChIKey is WOZZIWVPXBMWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-20-10-13-7-12(3-4-15(13)21-2)8-17-5-6-22-11-14(9-17)16(18)19/h3-4,7,14H,5-6,8-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid?
4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid has a molecular weight of 309.36 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid is sourced from PubChem (CID 138384668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).