3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

C19H28N2O5 — CID 91103474

IUPAC3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
SMILESCOCCCN1CCOc2ccc(COC3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C19H28N2O5/c1-24-10-3-8-20-9-11-25-18-6-5-15(12-17(18)20)14-26-16-4-2-7-21(13-16)19(22)23/h5-6,12,16H,2-4,7-11,13-14H2,1H3,(H,22,23)
InChIKeyWGXGTYRCUWNFIT-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.58
Rot. Bonds7

About 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid

3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 91103474) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
PubChem CID91103474
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
SMILESCOCCCN1CCOc2ccc(COC3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C19H28N2O5/c1-24-10-3-8-20-9-11-25-18-6-5-15(12-17(18)20)14-26-16-4-2-7-21(13-16)19(22)23/h5-6,12,16H,2-4,7-11,13-14H2,1H3,(H,22,23)
InChIKeyWGXGTYRCUWNFIT-UHFFFAOYSA-N
XLogP2.58
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[tri(propan-2-yl)silyloxymethyl]piperidine-1-carboxylic acid
CID 142784945
4-[4-(carboxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 91147249
3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid
CID 91606980
3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-(propan-2-yloxymethyl)phenyl]piperidine-1-carboxylic acid
CID 90804579
4-[4-(2-diazoacetyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 90978338
(3S,4S,5R)-4-(4-cyanophenyl)-3-hydroxy-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 68838309
(3S,4R,5R)-3-(carboxymethoxy)-4-[4-(3-methoxypropoxy)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 68833039
4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 90992472
3-(aminomethyl)-4-(4-methoxyphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 69300629
(3R,4R,5S)-4-[4-(4-methoxybutoxy)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-5-[[(2R)-oxiran-2-yl]methoxy]piperidine-1-carboxylic acid
CID 87592421
3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid
CID 91193217
N-(cyclopropylmethyl)-3-[(2S,5R)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-2-yl]-2,2-dimethylpropanamide
CID 23628181

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid (CID 91103474) is 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is COCCCN1CCOc2ccc(COC3CCCN(C(=O)O)C3)cc21.
What is the InChIKey of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?
The InChIKey is WGXGTYRCUWNFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-24-10-3-8-20-9-11-25-18-6-5-15(12-17(18)20)14-26-16-4-2-7-21(13-16)19(22)23/h5-6,12,16H,2-4,7-11,13-14H2,1H3,(H,22,23).
What are the key properties of 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid?
3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 91103474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).