(1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid

C22H21NO5 — CID 18609491

IUPAC(1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1)C1=C[C@]2(C(=O)O)CC[C@H]1O2
InChIInChI=1S/C22H21NO5/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/h1-10,13,19H,11-12,14-15H2,(H,24,25)/t19-,22+/m1/s1
InChIKeyMDKCJPJHYSLYHH-KNQAVFIVSA-N
MW379.41 g/mol
LogP3.73
Rot. Bonds6

About (1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid

(1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid (PubChem CID 18609491) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is (1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid
PubChem CID18609491
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name(1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1)C1=C[C@]2(C(=O)O)CC[C@H]1O2
InChIInChI=1S/C22H21NO5/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/h1-10,13,19H,11-12,14-15H2,(H,24,25)/t19-,22+/m1/s1
InChIKeyMDKCJPJHYSLYHH-KNQAVFIVSA-N
XLogP3.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid (CID 18609491) is (1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid is O=C(OCc1ccccc1)N(Cc1ccccc1)C1=C[C@]2(C(=O)O)CC[C@H]1O2.
What is the InChIKey of (1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
The InChIKey is MDKCJPJHYSLYHH-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H21NO5/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/h1-10,13,19H,11-12,14-15H2,(H,24,25)/t19-,22+/m1/s1.
What are the key properties of (1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid?
(1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]hept-2-ene-1-carboxylic acid is sourced from PubChem (CID 18609491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).