tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate

C18H26N2O5 — CID 163373851

IUPACtert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)20-11-15(12-20)23-10-9-19-16(21)24-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,21)
InChIKeyOHCBMPCEFIGSIU-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.55
Rot. Bonds6

About tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate

tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate (PubChem CID 163373851) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
PubChem CID163373851
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nametert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCCNC(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)20-11-15(12-20)23-10-9-19-16(21)24-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,21)
InChIKeyOHCBMPCEFIGSIU-UHFFFAOYSA-N
XLogP2.55
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4R)-3-hydroxy-4-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 129314133
(2S)-4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypropylamino]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 170171489
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
tert-butyl 3-[4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidin-1-yl]azetidine-1-carboxylate
CID 167091282
tert-butyl (3S)-3-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 70116681
tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
tert-butyl (3S,4S)-3-methoxy-4-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 59026132
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl 3-hydroxy-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 68809547
tert-butyl (2R)-2-[2-(phenylmethoxycarbonylamino)ethyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86604954
tert-butyl 3-[2-(phenylmethoxycarbonylaminomethyl)-1H-imidazol-5-yl]azetidine-1-carboxylate
CID 163403647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate (CID 163373851) is tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCCNC(=O)OCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate?
The InChIKey is OHCBMPCEFIGSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)20-11-15(12-20)23-10-9-19-16(21)24-13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate?
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate is sourced from PubChem (CID 163373851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).