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

C19H25NO4 — CID 51706353

IUPAC(1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NCC23CC4CC(CC(C4)C2)C3)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C19H25NO4/c21-17(15-13-1-2-14(24-13)16(15)18(22)23)20-9-19-6-10-3-11(7-19)5-12(4-10)8-19/h1-2,10-16H,3-9H2,(H,20,21)(H,22,23)/t10?,11?,12?,13-,14+,15-,16+,19?/m1/s1
InChIKeyPTQYCZUBYRLQBS-ZSVYHXPESA-N
MW331.41 g/mol
LogP1.97
Rot. Bonds4

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

(1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51706353) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51706353
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NCC23CC4CC(CC(C4)C2)C3)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C19H25NO4/c21-17(15-13-1-2-14(24-13)16(15)18(22)23)20-9-19-6-10-3-11(7-19)5-12(4-10)8-19/h1-2,10-16H,3-9H2,(H,20,21)(H,22,23)/t10?,11?,12?,13-,14+,15-,16+,19?/m1/s1
InChIKeyPTQYCZUBYRLQBS-ZSVYHXPESA-N
XLogP1.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4S,5R,6S,7R)-7-(1-adamantylmethylcarbamoyl)tricyclo[3.2.2.02,4]non-8-ene-6-carboxylic acid
CID 98047471
(15R,16S)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 10433426
Disodium (endo,endo)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 156594023
(1S,2R,3S,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869079
(1S,2R,3R,4R)-3-(benzylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11869081
N-(1-adamantylmethyl)-2,2-dichlorocyclopropane-1-carboxamide
CID 78780282
(1S,2R,3S,4S)-3-(hexylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98291514
(1R,2R,3S,4R)-3-(undecylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100705260
(1R,2S,3S,4R)-3-(decylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124719047
3-(cyclopentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3529254
(1S,2S,3R,4R)-3-(cyclopentylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100725957
(1S,2S,3R,4R)-3-(2-phenylethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100735345

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51706353) is (1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)NCC23CC4CC(CC(C4)C2)C3)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PTQYCZUBYRLQBS-ZSVYHXPESA-N. The full InChI is InChI=1S/C19H25NO4/c21-17(15-13-1-2-14(24-13)16(15)18(22)23)20-9-19-6-10-3-11(7-19)5-12(4-10)8-19/h1-2,10-16H,3-9H2,(H,20,21)(H,22,23)/t10?,11?,12?,13-,14+,15-,16+,19?/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(1-adamantylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51706353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).