tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine

C30H45ClN8O8 — CID 159718083

IUPACtert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C15H22N4O4.C10H20N2O2.C5H3ClN2O2/c1-15(2,3)23-14(20)18-8-6-11(7-9-18)17-13-5-4-12(10-16-13)19(21)22;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;6-5-2-1-4(3-7-5)8(9)10/h4-5,10-11H,6-9H2,1-3H3,(H,16,17);8H,4-7,11H2,1-3H3;1-3H
InChIKeyMZRLCOUMWGRBPN-UHFFFAOYSA-N
MW681.19 g/mol
LogP5.79
Rot. Bonds4

About tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine

tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine (PubChem CID 159718083) has the molecular formula C30H45ClN8O8 and a molecular weight of 681.19 g/mol. Its IUPAC name is tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine.

Molecular Properties

Compound Nametert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine
PubChem CID159718083
Molecular FormulaC30H45ClN8O8
Molecular Weight681.19 g/mol
Exact Mass680.30
IUPAC Nametert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1ccc(Cl)nc1
InChIInChI=1S/C15H22N4O4.C10H20N2O2.C5H3ClN2O2/c1-15(2,3)23-14(20)18-8-6-11(7-9-18)17-13-5-4-12(10-16-13)19(21)22;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;6-5-2-1-4(3-7-5)8(9)10/h4-5,10-11H,6-9H2,1-3H3,(H,16,17);8H,4-7,11H2,1-3H3;1-3H
InChIKeyMZRLCOUMWGRBPN-UHFFFAOYSA-N
XLogP5.79
TPSA209.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.19
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 4-(methyl(3-nitropyridin-2-yl)amino)piperidine-1-carboxylate
CID 54208510
tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-fluorophenyl]piperidin-4-yl]carbamate
CID 88545865
tert-butyl N-[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]-3-fluoropiperidin-4-yl]carbamate
CID 140572120
Tert-butyl 4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 156406475
1-(3-Chloro-5-nitro-2-pyridinyl)piperazine;1-(3-chloro-5-nitro-2-pyridinyl)-4-(3,3,3-trifluoropropyl)piperazine
CID 156565847
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;methane;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride
CID 161321442
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2R)-1-methoxypropan-2-yl]-N-methylcarbamate;2-chloro-5-nitro-3-(trifluoromethyl)pyridine;(2R)-1-methoxy-N-methylpropan-2-amine;N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5-nitro-3-(trifluoromethyl)pyridin-2-amine;2-N-[(2R)-1-methoxypropan-2-yl]-2-N-methyl-3-(trifluoromethyl)pyridine-2,5-diamine;hydrochloride
CID 161813613
Tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate;2-chloro-5-(trifluoromethyl)pyridine
CID 161989051
Tert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 163381786
tert-butyl (3S)-4-[6-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 164540184
tert-butyl (3R)-4-[6-[[2-(difluoromethyl)-4-pyridinyl]amino]-5-nitro-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 169033217
Tert-butyl 4-[6-[(3-fluoro-4-pyridinyl)amino]-5-nitro-2-pyridinyl]piperazine-1-carboxylate
CID 169033341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine?
The IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine (CID 159718083) is tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine.
What is the SMILES notation for tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine?
The canonical SMILES for tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine is CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1.O=[N+]([O-])c1ccc(Cl)nc1.
What is the InChIKey of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine?
The InChIKey is MZRLCOUMWGRBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4.C10H20N2O2.C5H3ClN2O2/c1-15(2,3)23-14(20)18-8-6-11(7-9-18)17-13-5-4-12(10-16-13)19(21)22;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;6-5-2-1-4(3-7-5)8(9)10/h4-5,10-11H,6-9H2,1-3H3,(H,16,17);8H,4-7,11H2,1-3H3;1-3H.
What are the key properties of tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine?
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine has a molecular weight of 681.19 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(5-nitro-2-pyridinyl)amino]piperidine-1-carboxylate;2-chloro-5-nitropyridine is sourced from PubChem (CID 159718083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).