tert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate

C31H41N3O7 — CID 139666072

IUPACtert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate
SMILESCCC1(CC)C(=O)N(C(=O)NCCCNC(=O)OCc2ccccc2)C1Oc1ccc(CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H41N3O7/c1-6-31(7-2)26(36)34(27(31)40-24-16-14-22(15-17-24)20-25(35)41-30(3,4)5)28(37)32-18-11-19-33-29(38)39-21-23-12-9-8-10-13-23/h8-10,12-17,27H,6-7,11,18-21H2,1-5H3,(H,32,37)(H,33,38)
InChIKeyKJZQJGQGHQZZFM-UHFFFAOYSA-N
MW567.68 g/mol
LogP4.95
Rot. Bonds12

About tert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate

tert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate (PubChem CID 139666072) has the molecular formula C31H41N3O7 and a molecular weight of 567.68 g/mol. Its IUPAC name is tert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate
PubChem CID139666072
Molecular FormulaC31H41N3O7
Molecular Weight567.68 g/mol
Exact Mass567.29
IUPAC Nametert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate
SMILESCCC1(CC)C(=O)N(C(=O)NCCCNC(=O)OCc2ccccc2)C1Oc1ccc(CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H41N3O7/c1-6-31(7-2)26(36)34(27(31)40-24-16-14-22(15-17-24)20-25(35)41-30(3,4)5)28(37)32-18-11-19-33-29(38)39-21-23-12-9-8-10-13-23/h8-10,12-17,27H,6-7,11,18-21H2,1-5H3,(H,32,37)(H,33,38)
InChIKeyKJZQJGQGHQZZFM-UHFFFAOYSA-N
XLogP4.95
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.68
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate with MolForge

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Related Compounds

4-[3,3-diethyl-4-oxo-1-(6-phenylhexylcarbamoyl)azetidin-2-yl]oxybenzoic acid
CID 10479667
benzyl 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]but-3-enylcarbamoyl]azetidin-2-yl]oxybenzoate
CID 68732205
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl 4-[[1-(benzylcarbamoyl)-3,3-diethyl-4-oxoazetidin-2-yl]oxymethyl]benzoate
CID 10458654
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
tert-butyl 4-[1-(benzylcarbamoyl)-3,3-dimethyl-4-oxoazetidin-2-yl]oxybenzoate
CID 10093833
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384
3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 20674470

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate (CID 139666072) is tert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate is CCC1(CC)C(=O)N(C(=O)NCCCNC(=O)OCc2ccccc2)C1Oc1ccc(CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate?
The InChIKey is KJZQJGQGHQZZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O7/c1-6-31(7-2)26(36)34(27(31)40-24-16-14-22(15-17-24)20-25(35)41-30(3,4)5)28(37)32-18-11-19-33-29(38)39-21-23-12-9-8-10-13-23/h8-10,12-17,27H,6-7,11,18-21H2,1-5H3,(H,32,37)(H,33,38).
What are the key properties of tert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate?
tert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate has a molecular weight of 567.68 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[3,3-diethyl-4-oxo-1-[3-(phenylmethoxycarbonylamino)propylcarbamoyl]azetidin-2-yl]oxyphenyl]acetate is sourced from PubChem (CID 139666072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).