2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate

C20H27N3O8 — CID 15671338

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
SMILESCC(C)(C)OC(=O)NCCOC(=O)OCC1NC(=O)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H27N3O8/c1-20(2,3)31-17(25)21-9-10-28-19(27)30-12-14-15(16(24)22-14)23-18(26)29-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,21,25)(H,22,24)(H,23,26)
InChIKeyBXGCXCQSLKHZOI-UHFFFAOYSA-N
MW437.45 g/mol
LogP1.46
Rot. Bonds8

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate (PubChem CID 15671338) has the molecular formula C20H27N3O8 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
PubChem CID15671338
Molecular FormulaC20H27N3O8
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate
SMILESCC(C)(C)OC(=O)NCCOC(=O)OCC1NC(=O)C1NC(=O)OCc1ccccc1
InChIInChI=1S/C20H27N3O8/c1-20(2,3)31-17(25)21-9-10-28-19(27)30-12-14-15(16(24)22-14)23-18(26)29-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,21,25)(H,22,24)(H,23,26)
InChIKeyBXGCXCQSLKHZOI-UHFFFAOYSA-N
XLogP1.46
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate (CID 15671338) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate is CC(C)(C)OC(=O)NCCOC(=O)OCC1NC(=O)C1NC(=O)OCc1ccccc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate?
The InChIKey is BXGCXCQSLKHZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O8/c1-20(2,3)31-17(25)21-9-10-28-19(27)30-12-14-15(16(24)22-14)23-18(26)29-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,21,25)(H,22,24)(H,23,26).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate?
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate has a molecular weight of 437.45 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl [4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]methyl carbonate is sourced from PubChem (CID 15671338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).