tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate

C21H34N2O3 — CID 2784683

IUPACtert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCNOCc2ccccc2)CC1
InChIInChI=1S/C21H34N2O3/c1-21(2,3)26-20(24)23-15-12-18(13-16-23)9-7-8-14-22-25-17-19-10-5-4-6-11-19/h4-6,10-11,18,22H,7-9,12-17H2,1-3H3
InChIKeyCAGHBQBCQVDHLL-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.53
Rot. Bonds8

About tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate

tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate (PubChem CID 2784683) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate
PubChem CID2784683
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Nametert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCNOCc2ccccc2)CC1
InChIInChI=1S/C21H34N2O3/c1-21(2,3)26-20(24)23-15-12-18(13-16-23)9-7-8-14-22-25-17-19-10-5-4-6-11-19/h4-6,10-11,18,22H,7-9,12-17H2,1-3H3
InChIKeyCAGHBQBCQVDHLL-UHFFFAOYSA-N
XLogP4.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate
CID 166066093
tert-butyl 4-[[2-(phenylmethoxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128548
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
tert-butyl 4-(1,1-difluoro-4-phenylmethoxybutyl)piperidine-1-carboxylate
CID 154612846
benzyl 4-(5-bromopentyl)piperidine-1-carboxylate
CID 58306239

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate (CID 2784683) is tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCCNOCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate?
The InChIKey is CAGHBQBCQVDHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-21(2,3)26-20(24)23-15-12-18(13-16-23)9-7-8-14-22-25-17-19-10-5-4-6-11-19/h4-6,10-11,18,22H,7-9,12-17H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate has a molecular weight of 362.51 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate is sourced from PubChem (CID 2784683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).