benzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate

C26H30N2O5 — CID 134241508

IUPACbenzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate
SMILESC[C@@H](OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)N1C(=O)CC1C1CCNC(=O)C1
InChIInChI=1S/C26H30N2O5/c1-18(32-16-19-8-4-2-5-9-19)25(26(31)33-17-20-10-6-3-7-11-20)28-22(15-24(28)30)21-12-13-27-23(29)14-21/h2-11,18,21-22,25H,12-17H2,1H3,(H,27,29)/t18-,21?,22?,25+/m1/s1
InChIKeyMZDPDJDQHRMCDX-ZMEKMKMMSA-N
MW450.54 g/mol
LogP2.83
Rot. Bonds9

About benzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate

benzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate (PubChem CID 134241508) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is benzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate
PubChem CID134241508
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Namebenzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate
SMILESC[C@@H](OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)N1C(=O)CC1C1CCNC(=O)C1
InChIInChI=1S/C26H30N2O5/c1-18(32-16-19-8-4-2-5-9-19)25(26(31)33-17-20-10-6-3-7-11-20)28-22(15-24(28)30)21-12-13-27-23(29)14-21/h2-11,18,21-22,25H,12-17H2,1H3,(H,27,29)/t18-,21?,22?,25+/m1/s1
InChIKeyMZDPDJDQHRMCDX-ZMEKMKMMSA-N
XLogP2.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate?
The IUPAC name of benzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate (CID 134241508) is benzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate.
What is the SMILES notation for benzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate?
The canonical SMILES for benzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate is C[C@@H](OCc1ccccc1)[C@@H](C(=O)OCc1ccccc1)N1C(=O)CC1C1CCNC(=O)C1.
What is the InChIKey of benzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate?
The InChIKey is MZDPDJDQHRMCDX-ZMEKMKMMSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-18(32-16-19-8-4-2-5-9-19)25(26(31)33-17-20-10-6-3-7-11-20)28-22(15-24(28)30)21-12-13-27-23(29)14-21/h2-11,18,21-22,25H,12-17H2,1H3,(H,27,29)/t18-,21?,22?,25+/m1/s1.
What are the key properties of benzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate?
benzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate has a molecular weight of 450.54 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate is sourced from PubChem (CID 134241508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).