(1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H21NO5 — CID 98301253

IUPAC(1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOc1ccc([C@@H](C)NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@H]2O3)cc1
InChIInChI=1S/C18H21NO5/c1-3-23-12-6-4-11(5-7-12)10(2)19-17(20)15-13-8-9-14(24-13)16(15)18(21)22/h4-10,13-16H,3H2,1-2H3,(H,19,20)(H,21,22)/t10-,13+,14+,15-,16+/m1/s1
InChIKeyANTCXSHKLKSCLR-AFJPYQPYSA-N
MW331.37 g/mol
LogP1.92
Rot. Bonds6

About (1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98301253) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is (1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98301253
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name(1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOc1ccc([C@@H](C)NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@H]2O3)cc1
InChIInChI=1S/C18H21NO5/c1-3-23-12-6-4-11(5-7-12)10(2)19-17(20)15-13-8-9-14(24-13)16(15)18(21)22/h4-10,13-16H,3H2,1-2H3,(H,19,20)(H,21,22)/t10-,13+,14+,15-,16+/m1/s1
InChIKeyANTCXSHKLKSCLR-AFJPYQPYSA-N
XLogP1.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,4R)-3-[[(1S)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717945
(1S,2R,3S,4S)-3-[(4-ethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98101345
(1R,2R,3R,4S)-3-[(4-ethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1377474
cis-(1S,2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 124756785
N-[1-(4-ethoxyphenyl)ethyl]cyclobutanecarboxamide
CID 2918368
N-[1-(4-ethoxyphenyl)ethyl]oxolane-2-carboxamide
CID 17173548
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-2-phenylacetamide
CID 880798
(1R,2R,3R,4R)-3-[(2-ethoxyphenyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720915
(1R,2S,3R,4R)-3-[[(1S)-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98473539
2-ethoxy-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 60706778
N-[1-(4-ethoxyphenyl)ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51292830
3-(benzhydrylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 17386444

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98301253) is (1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOc1ccc([C@@H](C)NC(=O)[C@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@H]2O3)cc1.
What is the InChIKey of (1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ANTCXSHKLKSCLR-AFJPYQPYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-23-12-6-4-11(5-7-12)10(2)19-17(20)15-13-8-9-14(24-13)16(15)18(21)22/h4-10,13-16H,3H2,1-2H3,(H,19,20)(H,21,22)/t10-,13+,14+,15-,16+/m1/s1.
What are the key properties of (1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 331.37 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-3-[[(1R)-1-(4-ethoxyphenyl)ethyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98301253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).