1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate

C21H30N2O6 — CID 68992342

IUPAC1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(CNC(=O)OCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30N2O6/c1-20(2,3)29-19(26)23-12-10-21(11-13-23,17(24)27-4)15-22-18(25)28-14-16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3,(H,22,25)
InChIKeyCSQLIJLMNVZBTM-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.10
Rot. Bonds5

About 1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate (PubChem CID 68992342) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
PubChem CID68992342
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(CNC(=O)OCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30N2O6/c1-20(2,3)29-19(26)23-12-10-21(11-13-23,17(24)27-4)15-22-18(25)28-14-16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3,(H,22,25)
InChIKeyCSQLIJLMNVZBTM-UHFFFAOYSA-N
XLogP3.10
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate 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

1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-4-carboxylate
CID 131866293
4-ethoxycarbonyl-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 18536406
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
ethyl 1-(phenylmethoxycarbonylaminomethyl)cyclopropane-1-carboxylate
CID 139907855
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate (CID 68992342) is 1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate is COC(=O)C1(CNC(=O)OCc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate?
The InChIKey is CSQLIJLMNVZBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-20(2,3)29-19(26)23-12-10-21(11-13-23,17(24)27-4)15-22-18(25)28-14-16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3,(H,22,25).
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate has a molecular weight of 406.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 68992342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).