[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate

C19H23N3O6 — CID 31856768

IUPAC[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O6/c1-12(17(23)20-15-3-2-4-16(11-15)22(26)27)28-19(25)14-7-9-21(10-8-14)18(24)13-5-6-13/h2-4,11-14H,5-10H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyDUKORJIOMMVXMS-LBPRGKRZSA-N
MW389.41 g/mol
LogP2.11
Rot. Bonds6

About [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate

[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate (PubChem CID 31856768) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
PubChem CID31856768
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H23N3O6/c1-12(17(23)20-15-3-2-4-16(11-15)22(26)27)28-19(25)14-7-9-21(10-8-14)18(24)13-5-6-13/h2-4,11-14H,5-10H2,1H3,(H,20,23)/t12-/m0/s1
InChIKeyDUKORJIOMMVXMS-LBPRGKRZSA-N
XLogP2.11
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.11
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-(4-nitroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 30016751
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320940
[1-(4-nitroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16962258
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2363250
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 55320851
[1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 4111552
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863542
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 7863163
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836659
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
The IUPAC name of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate (CID 31856768) is [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
The canonical SMILES for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate is C[C@H](OC(=O)C1CCN(C(=O)C2CC2)CC1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
The InChIKey is DUKORJIOMMVXMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-12(17(23)20-15-3-2-4-16(11-15)22(26)27)28-19(25)14-7-9-21(10-8-14)18(24)13-5-6-13/h2-4,11-14H,5-10H2,1H3,(H,20,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate?
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 31856768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).