4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid

C17H23N3O6 — CID 51045395

IUPAC4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N3O6/c1-17(2,3)26-16(23)19-8-6-12(7-9-19)18-13-5-4-11(15(21)22)10-14(13)20(24)25/h4-5,10,12,18H,6-9H2,1-3H3,(H,21,22)
InChIKeyVKJNSVCRRUWXBG-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.10
Rot. Bonds4

About 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid (PubChem CID 51045395) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
PubChem CID51045395
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H23N3O6/c1-17(2,3)26-16(23)19-8-6-12(7-9-19)18-13-5-4-11(15(21)22)10-14(13)20(24)25/h4-5,10,12,18H,6-9H2,1-3H3,(H,21,22)
InChIKeyVKJNSVCRRUWXBG-UHFFFAOYSA-N
XLogP3.10
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
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'}

Analyze 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid with MolForge

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Related Compounds

tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
CID 67227168
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate
CID 133273494
4-[(4-ethylcyclohexyl)amino]-3-nitrobenzoic acid
CID 63537170
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid (CID 51045395) is 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid is CC(C)(C)OC(=O)N1CCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid?
The InChIKey is VKJNSVCRRUWXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-17(2,3)26-16(23)19-8-6-12(7-9-19)18-13-5-4-11(15(21)22)10-14(13)20(24)25/h4-5,10,12,18H,6-9H2,1-3H3,(H,21,22).
What are the key properties of 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid?
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid is sourced from PubChem (CID 51045395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).