tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate

C26H44N6O8S — CID 67227168

IUPACtert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H24N4O6S.C10H20N2O2/c1-16(2,3)26-15(21)19-8-6-11(7-9-19)18-13-5-4-12(27(17,24)25)10-14(13)20(22)23;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h4-5,10-11,18H,6-9H2,1-3H3,(H2,17,24,25);8H,4-7,11H2,1-3H3
InChIKeyKHVFYUCMSPGUTL-UHFFFAOYSA-N
MW600.74 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate

tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate (PubChem CID 67227168) has the molecular formula C26H44N6O8S and a molecular weight of 600.74 g/mol. Its IUPAC name is tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
PubChem CID67227168
Molecular FormulaC26H44N6O8S
Molecular Weight600.74 g/mol
Exact Mass600.29
IUPAC Nametert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H24N4O6S.C10H20N2O2/c1-16(2,3)26-15(21)19-8-6-11(7-9-19)18-13-5-4-12(27(17,24)25)10-14(13)20(22)23;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h4-5,10-11,18H,6-9H2,1-3H3,(H2,17,24,25);8H,4-7,11H2,1-3H3
InChIKeyKHVFYUCMSPGUTL-UHFFFAOYSA-N
XLogP3.40
TPSA200.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.74
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
CID 67126474
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
CID 67225879
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
(4-aminopiperidin-1-yl)-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119374093
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542
tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58998512
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate (CID 67227168) is tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate?
The InChIKey is KHVFYUCMSPGUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O6S.C10H20N2O2/c1-16(2,3)26-15(21)19-8-6-11(7-9-19)18-13-5-4-12(27(17,24)25)10-14(13)20(22)23;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h4-5,10-11,18H,6-9H2,1-3H3,(H2,17,24,25);8H,4-7,11H2,1-3H3.
What are the key properties of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate?
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate has a molecular weight of 600.74 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate is sourced from PubChem (CID 67227168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).