(1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C17H21NO4 — CID 52946973

IUPAC(1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C(C(=O)NCCCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C17H21NO4/c19-16(18-10-4-7-11-5-2-1-3-6-11)14-12-8-9-13(22-12)15(14)17(20)21/h1-3,5-6,12-15H,4,7-10H2,(H,18,19)(H,20,21)/t12-,13+,14?,15?/m1/s1
InChIKeyMOFXBJCYHSUVQU-DNDYEEKYSA-N
MW303.36 g/mol
LogP1.61
Rot. Bonds6

About (1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 52946973) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID52946973
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C(C(=O)NCCCc2ccccc2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C17H21NO4/c19-16(18-10-4-7-11-5-2-1-3-6-11)14-12-8-9-13(22-12)15(14)17(20)21/h1-3,5-6,12-15H,4,7-10H2,(H,18,19)(H,20,21)/t12-,13+,14?,15?/m1/s1
InChIKeyMOFXBJCYHSUVQU-DNDYEEKYSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(Benzylamino)-4-oxo-3-(tetrahydrofuran-2-yl)butanoic acid
CID 659185
2-oxolan-2-yl-3-[N-benzylcarbamoyl]propanoic acid
CID 3124447
3-({[1-(2,5-Dimethylphenyl)ethyl]amino}carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 3242988
3-[(4-Chlorobenzyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 3473189
3-[(4-Fluorobenzyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887219
3-((2-Bromobenzyl)carbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 2970895
(E)-7-[3-[(3-phenylpropanoylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 20212099
(1R,4S)-2-(phenethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 52944503
(1S,4R)-3-[(4-chlorophenyl)methylcarbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 54581637
3-[(3,3-Diphenylpropyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887272
2-[Oxo-(2-phenylethylamino)methyl]-7-oxabicyclo[2.2.1]heptane-3-carboxylic acid
CID 2887234
3-[(3,3-Diphenylpropyl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2932411

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 52946973) is (1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C(C(=O)NCCCc2ccccc2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is MOFXBJCYHSUVQU-DNDYEEKYSA-N. The full InChI is InChI=1S/C17H21NO4/c19-16(18-10-4-7-11-5-2-1-3-6-11)14-12-8-9-13(22-12)15(14)17(20)21/h1-3,5-6,12-15H,4,7-10H2,(H,18,19)(H,20,21)/t12-,13+,14?,15?/m1/s1.
What are the key properties of (1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(3-phenylpropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 52946973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).