[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate

C21H27N3O7 — CID 26007369

IUPAC[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate
SMILESC[C@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27N3O7/c1-15(19(26)22-16-4-6-17(7-5-16)24(28)29)31-20(27)21(8-2-3-9-21)14-18(25)23-10-12-30-13-11-23/h4-7,15H,2-3,8-14H2,1H3,(H,22,26)/t15-/m0/s1
InChIKeyGPUWBIMJVSAUNJ-HNNXBMFYSA-N
MW433.46 g/mol
LogP2.27
Rot. Bonds7

About [(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate

[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate (PubChem CID 26007369) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is [(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate
PubChem CID26007369
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate
SMILESC[C@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H27N3O7/c1-15(19(26)22-16-4-6-17(7-5-16)24(28)29)31-20(27)21(8-2-3-9-21)14-18(25)23-10-12-30-13-11-23/h4-7,15H,2-3,8-14H2,1H3,(H,22,26)/t15-/m0/s1
InChIKeyGPUWBIMJVSAUNJ-HNNXBMFYSA-N
XLogP2.27
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.27
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

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate
CID 26008868
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(2-amino-2-oxo-1-phenylethyl) 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate
CID 43040312
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CID 43402804
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CID 55386255
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CID 5170165
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
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CID 26008277
(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate?
The IUPAC name of [(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate (CID 26007369) is [(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for [(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate?
The canonical SMILES for [(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate is C[C@H](OC(=O)C1(CC(=O)N2CCOCC2)CCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate?
The InChIKey is GPUWBIMJVSAUNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-15(19(26)22-16-4-6-17(7-5-16)24(28)29)31-20(27)21(8-2-3-9-21)14-18(25)23-10-12-30-13-11-23/h4-7,15H,2-3,8-14H2,1H3,(H,22,26)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate?
[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl] 1-(2-morpholin-4-yl-2-oxoethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 26007369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).