[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

C23H33N3O7S — CID 40819633

IUPAC[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)O[C@H](C)C(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C23H33N3O7S/c1-16-8-9-20(26(29)30)14-21(16)34(31,32)25-12-10-19(11-13-25)23(28)33-17(2)22(27)24-15-18-6-4-3-5-7-18/h8-9,14,17-19H,3-7,10-13,15H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyMRPNGFWAJKFTRI-QGZVFWFLSA-N
MW495.60 g/mol
LogP2.93
Rot. Bonds8

About [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate

[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 40819633) has the molecular formula C23H33N3O7S and a molecular weight of 495.60 g/mol. Its IUPAC name is [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
PubChem CID40819633
Molecular FormulaC23H33N3O7S
Molecular Weight495.60 g/mol
Exact Mass495.20
IUPAC Name[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)O[C@H](C)C(=O)NCC2CCCCC2)CC1
InChIInChI=1S/C23H33N3O7S/c1-16-8-9-20(26(29)30)14-21(16)34(31,32)25-12-10-19(11-13-25)23(28)33-17(2)22(27)24-15-18-6-4-3-5-7-18/h8-9,14,17-19H,3-7,10-13,15H2,1-2H3,(H,24,27)/t17-/m1/s1
InChIKeyMRPNGFWAJKFTRI-QGZVFWFLSA-N
XLogP2.93
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[1-(benzylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate
CID 42898633
1-(2-methyl-5-nitrophenyl)sulfonyl-N-propylpiperidine-4-carboxamide
CID 26823166
1-(2-methyl-5-nitrophenyl)sulfonyl-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 42907739
N-cyclohexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26912952
N-butyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26590877
N-[(2S)-1-aminopropan-2-yl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 120507992
N-hexyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 32645637
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 55577483
N-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 33304873
1-(2-methyl-5-nitrophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585251
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 40574454

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate (CID 40819633) is [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)O[C@H](C)C(=O)NCC2CCCCC2)CC1.
What is the InChIKey of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is MRPNGFWAJKFTRI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H33N3O7S/c1-16-8-9-20(26(29)30)14-21(16)34(31,32)25-12-10-19(11-13-25)23(28)33-17(2)22(27)24-15-18-6-4-3-5-7-18/h8-9,14,17-19H,3-7,10-13,15H2,1-2H3,(H,24,27)/t17-/m1/s1.
What are the key properties of [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate?
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 40819633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).