[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate

C21H26N2O4 — CID 8860962

IUPAC[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)o1
InChIInChI=1S/C21H26N2O4/c1-14-13-19(15(2)26-14)21(25)27-16(3)20(24)22-17-7-9-18(10-8-17)23-11-5-4-6-12-23/h7-10,13,16H,4-6,11-12H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyRCCBCKYDTZTUFK-MRXNPFEDSA-N
MW370.45 g/mol
LogP4.07
Rot. Bonds5

About [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate

[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate (PubChem CID 8860962) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
PubChem CID8860962
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)o1
InChIInChI=1S/C21H26N2O4/c1-14-13-19(15(2)26-14)21(25)27-16(3)20(24)22-17-7-9-18(10-8-17)23-11-5-4-6-12-23/h7-10,13,16H,4-6,11-12H2,1-3H3,(H,22,24)/t16-/m1/s1
InChIKeyRCCBCKYDTZTUFK-MRXNPFEDSA-N
XLogP4.07
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-methylfuran-3-carboxylate
CID 8968505
2,5-dimethyl-N-(4-pyrrolidin-1-ylphenyl)furan-3-carboxamide
CID 110862042
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949863
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-fluorobenzoate
CID 7782049
[1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 18224843
[(2R)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 2638307
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8861064
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 8528312
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8861185
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950100
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2-ethoxybenzoate
CID 8606888
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7149793

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate (CID 8860962) is [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)O[C@H](C)C(=O)Nc2ccc(N3CCCCC3)cc2)c(C)o1.
What is the InChIKey of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate?
The InChIKey is RCCBCKYDTZTUFK-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14-13-19(15(2)26-14)21(25)27-16(3)20(24)22-17-7-9-18(10-8-17)23-11-5-4-6-12-23/h7-10,13,16H,4-6,11-12H2,1-3H3,(H,22,24)/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate?
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 8860962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).