methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate

C16H18N2O3 — CID 98347239

IUPACmethyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)c1ccccn1
InChIInChI=1S/C16H18N2O3/c1-21-16(20)14(13-4-2-3-7-17-13)18-15(19)12-9-10-5-6-11(12)8-10/h2-7,10-12,14H,8-9H2,1H3,(H,18,19)/t10-,11-,12+,14+/m0/s1
InChIKeyPGAZGKDKHOLHAF-CIQGVGRVSA-N
MW286.33 g/mol
LogP1.62
Rot. Bonds4

About methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate

methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate (PubChem CID 98347239) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate
PubChem CID98347239
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate
SMILESCOC(=O)[C@H](NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)c1ccccn1
InChIInChI=1S/C16H18N2O3/c1-21-16(20)14(13-4-2-3-7-17-13)18-15(19)12-9-10-5-6-11(12)8-10/h2-7,10-12,14H,8-9H2,1H3,(H,18,19)/t10-,11-,12+,14+/m0/s1
InChIKeyPGAZGKDKHOLHAF-CIQGVGRVSA-N
XLogP1.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate with MolForge

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Related Compounds

methyl 2-(cyclopropylamino)-2-pyridin-2-ylacetate
CID 66593106
pyridin-2-ylmethyl (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101246147
methyl 2-pyridin-2-yl-2-[(2,4,6-trifluorobenzoyl)amino]acetate
CID 71987187
methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
(1R,2S,4S)-N-[(1S)-2-(1-methylimidazol-2-yl)-1-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98201288
methyl (2S)-2-(benzylamino)-2-pyridin-2-ylacetate
CID 101379126
2-(1-pyridin-2-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54918518
3-(1-pyridin-2-ylethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529021
N-(2-propan-2-ylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42909018
(1R,2R,4S)-N-[(R)-furan-2-yl(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98536736
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
methyl 2-methyl-3-pyridin-2-ylbutanoate
CID 102470935

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate?
The IUPAC name of methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate (CID 98347239) is methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate.
What is the SMILES notation for methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate?
The canonical SMILES for methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate is COC(=O)[C@H](NC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2)c1ccccn1.
What is the InChIKey of methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate?
The InChIKey is PGAZGKDKHOLHAF-CIQGVGRVSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-16(20)14(13-4-2-3-7-17-13)18-15(19)12-9-10-5-6-11(12)8-10/h2-7,10-12,14H,8-9H2,1H3,(H,18,19)/t10-,11-,12+,14+/m0/s1.
What are the key properties of methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate?
methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate has a molecular weight of 286.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-2-pyridin-2-ylacetate is sourced from PubChem (CID 98347239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).