[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

C19H21ClN2O3 — CID 2651649

IUPAC[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCC[C@H](C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C19H21ClN2O3/c1-4-12(2)14-5-8-16(9-6-14)22-18(23)13(3)25-19(24)15-7-10-17(20)21-11-15/h5-13H,4H2,1-3H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyNZVAMBFUQHNCKS-QWHCGFSZSA-N
MW360.84 g/mol
LogP4.43
Rot. Bonds6

About [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 2651649) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID2651649
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESCC[C@H](C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Cl)nc2)cc1
InChIInChI=1S/C19H21ClN2O3/c1-4-12(2)14-5-8-16(9-6-14)22-18(23)13(3)25-19(24)15-7-10-17(20)21-11-15/h5-13H,4H2,1-3H3,(H,22,23)/t12-,13+/m0/s1
InChIKeyNZVAMBFUQHNCKS-QWHCGFSZSA-N
XLogP4.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.43
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

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017632
N-(4-butan-2-ylphenyl)-6-chloropyridine-3-carboxamide
CID 4555488
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017680
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017618
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 2669904
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017356
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017552
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 5,6-dichloropyridine-3-carboxylate
CID 8021503
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7969054
[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloropyridine-4-carboxylate
CID 23999712
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2628800
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (CID 2651649) is [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is CC[C@H](C)c1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(Cl)nc2)cc1.
What is the InChIKey of [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is NZVAMBFUQHNCKS-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-4-12(2)14-5-8-16(9-6-14)22-18(23)13(3)25-19(24)15-7-10-17(20)21-11-15/h5-13H,4H2,1-3H3,(H,22,23)/t12-,13+/m0/s1.
What are the key properties of [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
[(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 360.84 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2651649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).