2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid

C16H19NO5 — CID 175868740

IUPAC2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
SMILESCCOc1cc(C(=O)N2C3CC[C@H]2COC3)ccc1C(=O)O
InChIInChI=1S/C16H19NO5/c1-2-22-14-7-10(3-6-13(14)16(19)20)15(18)17-11-4-5-12(17)9-21-8-11/h3,6-7,11-12H,2,4-5,8-9H2,1H3,(H,19,20)/t11-,12?/m0/s1
InChIKeyOKCSKAPPUVUJFB-PXYINDEMSA-N
MW305.33 g/mol
LogP1.79
Rot. Bonds4

About 2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid

2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid (PubChem CID 175868740) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
PubChem CID175868740
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
SMILESCCOc1cc(C(=O)N2C3CC[C@H]2COC3)ccc1C(=O)O
InChIInChI=1S/C16H19NO5/c1-2-22-14-7-10(3-6-13(14)16(19)20)15(18)17-11-4-5-12(17)9-21-8-11/h3,6-7,11-12H,2,4-5,8-9H2,1H3,(H,19,20)/t11-,12?/m0/s1
InChIKeyOKCSKAPPUVUJFB-PXYINDEMSA-N
XLogP1.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid with MolForge

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Related Compounds

N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 118918169
2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 130429482
2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-6-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 118930015
(5-bromo-4-ethoxy-2-pyridinyl)-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 118917510
2-ethoxy-N-[(2R)-2-[(3S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl]propyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 154584039
3-oxa-8-azabicyclo[3.2.1]octan-8-yl-(4-propan-2-yloxyphenyl)methanone
CID 71795929
CID 162071995
CID 162071995
2-[2-ethoxy-4-(4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl)phenoxy]acetic acid
CID 119186738
2,3-dihydro-1H-inden-2-yl N-[(2R)-3-[[2-ethoxy-4-(7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)benzoyl]amino]-2-hydroxypropyl]carbamate
CID 145365316
(3,4-diethoxyphenyl)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 976266
(1R,5S)-N-(4-ethoxyphenyl)-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 95986000
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid (CID 175868740) is 2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid is CCOc1cc(C(=O)N2C3CC[C@H]2COC3)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid?
The InChIKey is OKCSKAPPUVUJFB-PXYINDEMSA-N. The full InChI is InChI=1S/C16H19NO5/c1-2-22-14-7-10(3-6-13(14)16(19)20)15(18)17-11-4-5-12(17)9-21-8-11/h3,6-7,11-12H,2,4-5,8-9H2,1H3,(H,19,20)/t11-,12?/m0/s1.
What are the key properties of 2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid?
2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid has a molecular weight of 305.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid is sourced from PubChem (CID 175868740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).