tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C22H32N4O5 — CID 66649755

IUPACtert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1cc(N2CCC(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H32N4O5/c1-22(2,3)31-21(27)25-14-17-11-18(25)13-24(17)15-7-9-23(10-8-15)16-5-6-19(26(28)29)20(12-16)30-4/h5-6,12,15,17-18H,7-11,13-14H2,1-4H3/t17-,18-/m0/s1
InChIKeyMUPOCMTXBOHSCU-ROUUACIJSA-N
MW432.52 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 66649755) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID66649755
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Nametert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1cc(N2CCC(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H32N4O5/c1-22(2,3)31-21(27)25-14-17-11-18(25)13-24(17)15-7-9-23(10-8-15)16-5-6-19(26(28)29)20(12-16)30-4/h5-6,12,15,17-18H,7-11,13-14H2,1-4H3/t17-,18-/m0/s1
InChIKeyMUPOCMTXBOHSCU-ROUUACIJSA-N
XLogP3.27
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
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

tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 59452658
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate
CID 133395523
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504
acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol
CID 145316960
tert-butyl 3-(3-ethyl-4-nitrophenyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 170317861
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 75374166
5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 129094098

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 66649755) is tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COc1cc(N2CCC(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MUPOCMTXBOHSCU-ROUUACIJSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-22(2,3)31-21(27)25-14-17-11-18(25)13-24(17)15-7-9-23(10-8-15)16-5-6-19(26(28)29)20(12-16)30-4/h5-6,12,15,17-18H,7-11,13-14H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 66649755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).