benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate

C25H33N3O5 — CID 142212479

IUPACbenzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(CN(N=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1.c1ccccc1
InChIInChI=1S/C19H27N3O5.C6H6/c1-19(2,3)27-18(24)21-11-9-16(10-12-21)22(20-25)13-14-5-7-15(8-6-14)17(23)26-4;1-2-4-6-5-3-1/h5-8,16H,9-13H2,1-4H3;1-6H
InChIKeyBQEDSLHITFPZTE-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.04
Rot. Bonds5

About benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate

benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate (PubChem CID 142212479) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate
PubChem CID142212479
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Namebenzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(CN(N=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1.c1ccccc1
InChIInChI=1S/C19H27N3O5.C6H6/c1-19(2,3)27-18(24)21-11-9-16(10-12-21)22(20-25)13-14-5-7-15(8-6-14)17(23)26-4;1-2-4-6-5-3-1/h5-8,16H,9-13H2,1-4H3;1-6H
InChIKeyBQEDSLHITFPZTE-UHFFFAOYSA-N
XLogP5.04
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]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-[benzenesulfonyl-[(4-methoxycarbonylphenyl)methyl]amino]piperidine-1-carboxylate
CID 10184810
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 4-[[4-(4-methoxycarbonylphenyl)phenyl]methyl-(4-pentyl-2,3-dihydrothiophene-2-carbonyl)amino]piperidine-1-carboxylate
CID 70326017
tert-butyl 4-[(4-methoxycarbonylphenyl)-methylcarbamoyl]piperazine-1-carboxylate;ethane
CID 144914031
tert-butyl 3-[(4-methoxycarbonylphenyl)methyl-[4-(trifluoromethyl)phenyl]sulfinylamino]piperidine-1-carboxylate
CID 67564812
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl (3S,5R)-4-[2-(4-methoxycarbonylphenyl)ethyl]-3,5-dimethylpiperazine-1-carboxylate
CID 134413669

Frequently Asked Questions

What is the IUPAC name of benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate?
The IUPAC name of benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate (CID 142212479) is benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate.
What is the SMILES notation for benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate?
The canonical SMILES for benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate is COC(=O)c1ccc(CN(N=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1.c1ccccc1.
What is the InChIKey of benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate?
The InChIKey is BQEDSLHITFPZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5.C6H6/c1-19(2,3)27-18(24)21-11-9-16(10-12-21)22(20-25)13-14-5-7-15(8-6-14)17(23)26-4;1-2-4-6-5-3-1/h5-8,16H,9-13H2,1-4H3;1-6H.
What are the key properties of benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate?
benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-nitrosoamino]piperidine-1-carboxylate is sourced from PubChem (CID 142212479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).