[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

C19H23ClN2O3 — CID 8017601

IUPAC[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(Cl)nc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23ClN2O3/c1-11(25-18(24)15-2-3-16(20)21-10-15)17(23)22-19-7-12-4-13(8-19)6-14(5-12)9-19/h2-3,10-14H,4-9H2,1H3,(H,22,23)/t11-,12?,13?,14?,19?/m1/s1
InChIKeyAXPYACIWEHMFSH-UZNLNLPZSA-N
MW362.86 g/mol
LogP3.37
Rot. Bonds4

About [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (PubChem CID 8017601) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
PubChem CID8017601
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Name[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(Cl)nc1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23ClN2O3/c1-11(25-18(24)15-2-3-16(20)21-10-15)17(23)22-19-7-12-4-13(8-19)6-14(5-12)9-19/h2-3,10-14H,4-9H2,1H3,(H,22,23)/t11-,12?,13?,14?,19?/m1/s1
InChIKeyAXPYACIWEHMFSH-UZNLNLPZSA-N
XLogP3.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.37
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-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 7972027
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789451
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507732
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 2628800
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 8708674
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017632
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 17477026
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968404
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813523
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320471
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate (CID 8017601) is [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is C[C@@H](OC(=O)c1ccc(Cl)nc1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
The InChIKey is AXPYACIWEHMFSH-UZNLNLPZSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-11(25-18(24)15-2-3-16(20)21-10-15)17(23)22-19-7-12-4-13(8-19)6-14(5-12)9-19/h2-3,10-14H,4-9H2,1H3,(H,22,23)/t11-,12?,13?,14?,19?/m1/s1.
What are the key properties of [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate?
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate has a molecular weight of 362.86 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).