2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid

C20H30N2O4 — CID 99951683

IUPAC2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
SMILESCOc1ccc(CN2CCCO[C@@H](CN3CCCCC3)C2)cc1C(=O)O
InChIInChI=1S/C20H30N2O4/c1-25-19-7-6-16(12-18(19)20(23)24)13-22-10-5-11-26-17(15-22)14-21-8-3-2-4-9-21/h6-7,12,17H,2-5,8-11,13-15H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeySKRAGPPFTJZSCE-KRWDZBQOSA-N
MW362.47 g/mol
LogP2.47
Rot. Bonds6

About 2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid

2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid (PubChem CID 99951683) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
PubChem CID99951683
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
SMILESCOc1ccc(CN2CCCO[C@@H](CN3CCCCC3)C2)cc1C(=O)O
InChIInChI=1S/C20H30N2O4/c1-25-19-7-6-16(12-18(19)20(23)24)13-22-10-5-11-26-17(15-22)14-21-8-3-2-4-9-21/h6-7,12,17H,2-5,8-11,13-15H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeySKRAGPPFTJZSCE-KRWDZBQOSA-N
XLogP2.47
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid with MolForge

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Related Compounds

2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-2-methoxybenzoic acid
CID 77090885
4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 77089940
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 65339321
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117
4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
CID 56718829
5-[[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99941724
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
CID 125165064
4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74242478
4-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74234750
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
2-[2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenoxy]acetamide
CID 77084796

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid (CID 99951683) is 2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid is COc1ccc(CN2CCCO[C@@H](CN3CCCCC3)C2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
The InChIKey is SKRAGPPFTJZSCE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-25-19-7-6-16(12-18(19)20(23)24)13-22-10-5-11-26-17(15-22)14-21-8-3-2-4-9-21/h6-7,12,17H,2-5,8-11,13-15H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid has a molecular weight of 362.47 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid is sourced from PubChem (CID 99951683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).