tert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate

C25H32N2O5 — CID 126540083

IUPACtert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate
SMILESCC(NC(=O)OCc1ccccc1)c1ccc(OCC2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H32N2O5/c1-18(26-23(28)31-16-19-8-6-5-7-9-19)21-10-12-22(13-11-21)30-17-20-14-27(15-20)24(29)32-25(2,3)4/h5-13,18,20H,14-17H2,1-4H3,(H,26,28)
InChIKeyACUNLEZUWKAMEL-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.92
Rot. Bonds7

About tert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate (PubChem CID 126540083) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate
PubChem CID126540083
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Nametert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate
SMILESCC(NC(=O)OCc1ccccc1)c1ccc(OCC2CN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H32N2O5/c1-18(26-23(28)31-16-19-8-6-5-7-9-19)21-10-12-22(13-11-21)30-17-20-14-27(15-20)24(29)32-25(2,3)4/h5-13,18,20H,14-17H2,1-4H3,(H,26,28)
InChIKeyACUNLEZUWKAMEL-UHFFFAOYSA-N
XLogP4.92
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl 3-[3-oxo-3-(phenylmethoxyamino)propyl]azetidine-1-carboxylate
CID 163275168
3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid
CID 90301797
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 93077885
tert-butyl 3-[(3R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]piperidin-3-yl]azetidine-1-carboxylate
CID 134210961
tert-butyl 3-[(2R)-2-amino-2-phenylmethoxyethyl]azetidine-1-carboxylate
CID 166729062
benzyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfonylmethyl]azetidine-1-carboxylate
CID 156538201
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
benzyl N-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]ethyl]carbamate
CID 69064969
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate (CID 126540083) is tert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate is CC(NC(=O)OCc1ccccc1)c1ccc(OCC2CN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate?
The InChIKey is ACUNLEZUWKAMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-18(26-23(28)31-16-19-8-6-5-7-9-19)21-10-12-22(13-11-21)30-17-20-14-27(15-20)24(29)32-25(2,3)4/h5-13,18,20H,14-17H2,1-4H3,(H,26,28).
What are the key properties of tert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate has a molecular weight of 440.54 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[1-(phenylmethoxycarbonylamino)ethyl]phenoxy]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 126540083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).