[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C17H15ClN2O3 — CID 95795756

IUPAC[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)N[C@H]1CCc2ccccc21
InChIInChI=1S/C17H15ClN2O3/c18-16-13(6-3-9-19-16)17(22)23-10-15(21)20-14-8-7-11-4-1-2-5-12(11)14/h1-6,9,14H,7-8,10H2,(H,20,21)/t14-/m0/s1
InChIKeyUNNVWKDRRHGGQM-AWEZNQCLSA-N
MW330.77 g/mol
LogP2.70
Rot. Bonds4

About [2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 95795756) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is [2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID95795756
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)N[C@H]1CCc2ccccc21
InChIInChI=1S/C17H15ClN2O3/c18-16-13(6-3-9-19-16)17(22)23-10-15(21)20-14-8-7-11-4-1-2-5-12(11)14/h1-6,9,14H,7-8,10H2,(H,20,21)/t14-/m0/s1
InChIKeyUNNVWKDRRHGGQM-AWEZNQCLSA-N
XLogP2.70
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 46828533
[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-iodobenzoate
CID 95795315
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 3986821
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 5-chloro-2-hydroxybenzoate
CID 23735052
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428741
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2428743
[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 95795793
[3-(2-chloropyridine-3-carbonyl)oxy-2-oxopropyl] 2-chloropyridine-3-carboxylate
CID 2435270
[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-phenoxyacetate
CID 95795799
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-methoxyacetamide
CID 24895519
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515793

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 95795756) is [2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)N[C@H]1CCc2ccccc21.
What is the InChIKey of [2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is UNNVWKDRRHGGQM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c18-16-13(6-3-9-19-16)17(22)23-10-15(21)20-14-8-7-11-4-1-2-5-12(11)14/h1-6,9,14H,7-8,10H2,(H,20,21)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 330.77 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 95795756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).