tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate

C23H36N4O4 — CID 167091282

IUPACtert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(NCCNC(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C23H36N4O4/c1-23(2,3)31-22(29)27-15-20(16-27)26-13-9-19(10-14-26)24-11-12-25-21(28)30-17-18-7-5-4-6-8-18/h4-8,19-20,24H,9-17H2,1-3H3,(H,25,28)
InChIKeyQBAKKWKEKVUITM-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.59
Rot. Bonds7

About tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 167091282) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate
PubChem CID167091282
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Nametert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2CCC(NCCNC(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C23H36N4O4/c1-23(2,3)31-22(29)27-15-20(16-27)26-13-9-19(10-14-26)24-11-12-25-21(28)30-17-18-7-5-4-6-8-18/h4-8,19-20,24H,9-17H2,1-3H3,(H,25,28)
InChIKeyQBAKKWKEKVUITM-UHFFFAOYSA-N
XLogP2.59
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 129314133
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 67469833
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl (3S)-3-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 70116681
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate (CID 167091282) is tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2CCC(NCCNC(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate?
The InChIKey is QBAKKWKEKVUITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-23(2,3)31-22(29)27-15-20(16-27)26-13-9-19(10-14-26)24-11-12-25-21(28)30-17-18-7-5-4-6-8-18/h4-8,19-20,24H,9-17H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 167091282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).