(1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C18H21NO3 — CID 99105095

IUPAC(1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1ccc(O[C@H]2CCOC2)cc1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H21NO3/c20-18(17-10-12-1-2-13(17)9-12)19-14-3-5-15(6-4-14)22-16-7-8-21-11-16/h1-6,12-13,16-17H,7-11H2,(H,19,20)/t12-,13-,16-,17+/m0/s1
InChIKeyGQFOVFIUINGPRG-MGBSGCIJSA-N
MW299.37 g/mol
LogP3.01
Rot. Bonds4

About (1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 99105095) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID99105095
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(Nc1ccc(O[C@H]2CCOC2)cc1)[C@@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C18H21NO3/c20-18(17-10-12-1-2-13(17)9-12)19-14-3-5-15(6-4-14)22-16-7-8-21-11-16/h1-6,12-13,16-17H,7-11H2,(H,19,20)/t12-,13-,16-,17+/m0/s1
InChIKeyGQFOVFIUINGPRG-MGBSGCIJSA-N
XLogP3.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4S)-N-(4-acetamidophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98514685
N-(4-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42906596
(2S,5R)-5-(aminomethyl)-N-[4-(oxolan-3-yloxy)phenyl]oxolane-2-carboxamide
CID 120794518
(2S,5R)-5-(aminomethyl)-N-[4-(oxolan-3-yloxy)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120794517
N-[4-(oxolan-3-yloxy)phenyl]-2-thiomorpholin-3-ylacetamide
CID 119939664
2-(cyclopropylmethylamino)-N-[4-(oxolan-3-yloxy)phenyl]acetamide;hydrochloride
CID 119798675
N-[4-(oxolan-3-yloxy)phenyl]-2-pyrrolidin-2-ylacetamide
CID 119798692
N-(4-nitrophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 13416955
(1R,2S,4S)-N-[4-(3-methylbutanoylamino)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98273326
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
(2S)-2-amino-4-methylsulfanyl-N-[4-(oxolan-3-yloxy)phenyl]butanamide
CID 119332202
4-methyl-4-[[4-(oxolan-3-yloxy)phenyl]carbamoylamino]pentanoic acid
CID 122085302

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 99105095) is (1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(Nc1ccc(O[C@H]2CCOC2)cc1)[C@@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is GQFOVFIUINGPRG-MGBSGCIJSA-N. The full InChI is InChI=1S/C18H21NO3/c20-18(17-10-12-1-2-13(17)9-12)19-14-3-5-15(6-4-14)22-16-7-8-21-11-16/h1-6,12-13,16-17H,7-11H2,(H,19,20)/t12-,13-,16-,17+/m0/s1.
What are the key properties of (1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[4-[(3S)-oxolan-3-yl]oxyphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 99105095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).