[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate

C15H17ClN2O3 — CID 7932488

IUPAC[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1CC=CCC1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H17ClN2O3/c1-10(21-15(20)11-5-3-2-4-6-11)14(19)18-13-8-7-12(16)9-17-13/h2-3,7-11H,4-6H2,1H3,(H,17,18,19)/t10-,11+/m1/s1
InChIKeyLRFXUTPHKZMPJL-MNOVXSKESA-N
MW308.77 g/mol
LogP2.96
Rot. Bonds4

About [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932488) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
PubChem CID7932488
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1CC=CCC1)C(=O)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H17ClN2O3/c1-10(21-15(20)11-5-3-2-4-6-11)14(19)18-13-8-7-12(16)9-17-13/h2-3,7-11H,4-6H2,1H3,(H,17,18,19)/t10-,11+/m1/s1
InChIKeyLRFXUTPHKZMPJL-MNOVXSKESA-N
XLogP2.96
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate (CID 7932488) is [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate is C[C@@H](OC(=O)[C@H]1CC=CCC1)C(=O)Nc1ccc(Cl)cn1.
What is the InChIKey of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
The InChIKey is LRFXUTPHKZMPJL-MNOVXSKESA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-10(21-15(20)11-5-3-2-4-6-11)14(19)18-13-8-7-12(16)9-17-13/h2-3,7-11H,4-6H2,1H3,(H,17,18,19)/t10-,11+/m1/s1.
What are the key properties of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate?
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate has a molecular weight of 308.77 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (1R)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).