tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate

C26H41N3O5 — CID 170774875

IUPACtert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
SMILESCNCC[C@]1([N+](=O)[O-])CCCN(C(=O)OC(C)(C)C)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H41N3O5/c1-25(2,3)34-24(30)28-18-8-15-26(29(31)32,16-17-27-4)23(28)19-33-22-13-11-21(12-14-22)20-9-6-5-7-10-20/h5-7,9-10,21-23,27H,8,11-19H2,1-4H3/t21?,22?,23-,26+/m0/s1
InChIKeySQPRXVAUSRPUFK-KCRWFKQWSA-N
MW475.63 g/mol
LogP4.75
Rot. Bonds8

About tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate

tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate (PubChem CID 170774875) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
PubChem CID170774875
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Nametert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
SMILESCNCC[C@]1([N+](=O)[O-])CCCN(C(=O)OC(C)(C)C)[C@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C26H41N3O5/c1-25(2,3)34-24(30)28-18-8-15-26(29(31)32,16-17-27-4)23(28)19-33-22-13-11-21(12-14-22)20-9-6-5-7-10-20/h5-7,9-10,21-23,27H,8,11-19H2,1-4H3/t21?,22?,23-,26+/m0/s1
InChIKeySQPRXVAUSRPUFK-KCRWFKQWSA-N
XLogP4.75
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.75
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'}

Analyze tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 166107797
tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 166107607
tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate
CID 170774809
tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate
CID 170774842
tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524688
tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170774850
tert-butyl-[[3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]amino]-oxidosulfanium
CID 175795352
tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170605670
tert-butyl (2S,3R)-3-methylsulfonyloxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524679
tert-butyl 3-[[(S)-tert-butylsulfinyl]amino]-3-(2-ethoxy-2-oxoethyl)-4,4-difluoro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170774883
tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524678
tert-butyl (2R,3R)-2-(4-fluorophenyl)-3-(3-methoxy-3-oxopropyl)-3-nitropiperidine-1-carboxylate
CID 95850255

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate (CID 170774875) is tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate is CNCC[C@]1([N+](=O)[O-])CCCN(C(=O)OC(C)(C)C)[C@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is SQPRXVAUSRPUFK-KCRWFKQWSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-25(2,3)34-24(30)28-18-8-15-26(29(31)32,16-17-27-4)23(28)19-33-22-13-11-21(12-14-22)20-9-6-5-7-10-20/h5-7,9-10,21-23,27H,8,11-19H2,1-4H3/t21?,22?,23-,26+/m0/s1.
What are the key properties of tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate?
tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 475.63 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 170774875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).