(1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid

C22H19NO5 — CID 18609490

IUPAC(1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1)[C@H]1C[C@@]2(C(=O)O)C#C[C@@H]1O2
InChIInChI=1S/C22H19NO5/c24-20(25)22-12-11-19(28-22)18(13-22)23(14-16-7-3-1-4-8-16)21(26)27-15-17-9-5-2-6-10-17/h1-10,18-19H,13-15H2,(H,24,25)/t18-,19-,22+/m0/s1
InChIKeyTWSUNPGQPYWMDH-CNNODRBYSA-N
MW377.40 g/mol
LogP2.82
Rot. Bonds6

About (1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid

(1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid (PubChem CID 18609490) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is (1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid
PubChem CID18609490
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name(1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1)[C@H]1C[C@@]2(C(=O)O)C#C[C@@H]1O2
InChIInChI=1S/C22H19NO5/c24-20(25)22-12-11-19(28-22)18(13-22)23(14-16-7-3-1-4-8-16)21(26)27-15-17-9-5-2-6-10-17/h1-10,18-19H,13-15H2,(H,24,25)/t18-,19-,22+/m0/s1
InChIKeyTWSUNPGQPYWMDH-CNNODRBYSA-N
XLogP2.82
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid?
The IUPAC name of (1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid (CID 18609490) is (1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid.
What is the SMILES notation for (1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid?
The canonical SMILES for (1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid is O=C(OCc1ccccc1)N(Cc1ccccc1)[C@H]1C[C@@]2(C(=O)O)C#C[C@@H]1O2.
What is the InChIKey of (1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid?
The InChIKey is TWSUNPGQPYWMDH-CNNODRBYSA-N. The full InChI is InChI=1S/C22H19NO5/c24-20(25)22-12-11-19(28-22)18(13-22)23(14-16-7-3-1-4-8-16)21(26)27-15-17-9-5-2-6-10-17/h1-10,18-19H,13-15H2,(H,24,25)/t18-,19-,22+/m0/s1.
What are the key properties of (1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid?
(1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-5-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-yne-1-carboxylic acid is sourced from PubChem (CID 18609490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).