(3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one

C35H63NO3Si — CID 24971447

IUPAC(3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one
SMILESCCCCCCCCCCC[C@H](C[C@@H]1[C@@H](CCCCCC)C(=O)N1OCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H63NO3Si/c1-8-10-12-14-15-16-17-18-22-26-31(39-40(6,7)35(3,4)5)28-33-32(27-23-13-11-9-2)34(37)36(33)38-29-30-24-20-19-21-25-30/h19-21,24-25,31-33H,8-18,22-23,26-29H2,1-7H3/t31-,32-,33-/m1/s1
InChIKeyMQPVFNRUMDNXDR-WRVRXEDSSA-N
MW573.98 g/mol
LogP10.62
Rot. Bonds22

About (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one

(3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one (PubChem CID 24971447) has the molecular formula C35H63NO3Si and a molecular weight of 573.98 g/mol. Its IUPAC name is (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one
PubChem CID24971447
Molecular FormulaC35H63NO3Si
Molecular Weight573.98 g/mol
Exact Mass573.46
IUPAC Name(3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one
SMILESCCCCCCCCCCC[C@H](C[C@@H]1[C@@H](CCCCCC)C(=O)N1OCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C35H63NO3Si/c1-8-10-12-14-15-16-17-18-22-26-31(39-40(6,7)35(3,4)5)28-33-32(27-23-13-11-9-2)34(37)36(33)38-29-30-24-20-19-21-25-30/h19-21,24-25,31-33H,8-18,22-23,26-29H2,1-7H3/t31-,32-,33-/m1/s1
InChIKeyMQPVFNRUMDNXDR-WRVRXEDSSA-N
XLogP10.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.98
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one?
The IUPAC name of (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one (CID 24971447) is (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one is CCCCCCCCCCC[C@H](C[C@@H]1[C@@H](CCCCCC)C(=O)N1OCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one?
The InChIKey is MQPVFNRUMDNXDR-WRVRXEDSSA-N. The full InChI is InChI=1S/C35H63NO3Si/c1-8-10-12-14-15-16-17-18-22-26-31(39-40(6,7)35(3,4)5)28-33-32(27-23-13-11-9-2)34(37)36(33)38-29-30-24-20-19-21-25-30/h19-21,24-25,31-33H,8-18,22-23,26-29H2,1-7H3/t31-,32-,33-/m1/s1.
What are the key properties of (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one?
(3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one has a molecular weight of 573.98 g/mol, XLogP of 10.62, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-1-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 24971447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).