[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate

C21H24N2O6 — CID 7691579

IUPAC[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C21H24N2O6/c1-13-5-3-4-6-17(13)22-20(24)14(2)28-21(25)19-12-11-18(29-19)15-7-9-16(10-8-15)23(26)27/h7-14,17H,3-6H2,1-2H3,(H,22,24)/t13-,14+,17+/m0/s1
InChIKeyOZKXJCZLPXDWSN-JJRVBVJISA-N
MW400.43 g/mol
LogP4.09
Rot. Bonds6

About [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate

[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 7691579) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID7691579
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESC[C@@H](OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C21H24N2O6/c1-13-5-3-4-6-17(13)22-20(24)14(2)28-21(25)19-12-11-18(29-19)15-7-9-16(10-8-15)23(26)27/h7-14,17H,3-6H2,1-2H3,(H,22,24)/t13-,14+,17+/m0/s1
InChIKeyOZKXJCZLPXDWSN-JJRVBVJISA-N
XLogP4.09
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691580
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834887
propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 11913589
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7727900
[1-(cycloheptylamino)-1-oxopropan-2-yl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 18091724
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781576
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 8888314
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355757
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 46794999
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583122

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 7691579) is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate is C[C@@H](OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is OZKXJCZLPXDWSN-JJRVBVJISA-N. The full InChI is InChI=1S/C21H24N2O6/c1-13-5-3-4-6-17(13)22-20(24)14(2)28-21(25)19-12-11-18(29-19)15-7-9-16(10-8-15)23(26)27/h7-14,17H,3-6H2,1-2H3,(H,22,24)/t13-,14+,17+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 7691579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).