[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate

C20H17ClN2O3 — CID 9009492

IUPAC[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESC[C@@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C20H17ClN2O3/c1-13(19(24)22-12-14-7-3-2-4-8-14)26-20(25)16-11-18(21)23-17-10-6-5-9-15(16)17/h2-11,13H,12H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyMTSABYQJTQVRDN-CYBMUJFWSA-N
MW368.82 g/mol
LogP3.75
Rot. Bonds5

About [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate (PubChem CID 9009492) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
PubChem CID9009492
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESC[C@@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C20H17ClN2O3/c1-13(19(24)22-12-14-7-3-2-4-8-14)26-20(25)16-11-18(21)23-17-10-6-5-9-15(16)17/h2-11,13H,12H2,1H3,(H,22,24)/t13-/m1/s1
InChIKeyMTSABYQJTQVRDN-CYBMUJFWSA-N
XLogP3.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.75
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

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739186
[(2R)-1-anilino-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009541
[1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 55352331
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739128
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-3-ylquinoline-4-carboxylate
CID 30339118
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7395378
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 46626383
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009567
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739165
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009589
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009627
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009511

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate (CID 9009492) is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate is C[C@@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)NCc1ccccc1.
What is the InChIKey of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The InChIKey is MTSABYQJTQVRDN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-13(19(24)22-12-14-7-3-2-4-8-14)26-20(25)16-11-18(21)23-17-10-6-5-9-15(16)17/h2-11,13H,12H2,1H3,(H,22,24)/t13-/m1/s1.
What are the key properties of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate has a molecular weight of 368.82 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).