tert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate

C24H27NO4 — CID 10572648

IUPACtert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1/C(=C/CCc2ccccc2)C(=O)O[C@@H]1c1ccccc1
InChIInChI=1S/C24H27NO4/c1-24(2,3)29-23(27)25-20-19(16-10-13-17-11-6-4-7-12-17)22(26)28-21(20)18-14-8-5-9-15-18/h4-9,11-12,14-16,20-21H,10,13H2,1-3H3,(H,25,27)/b19-16-/t20-,21+/m0/s1
InChIKeyUSIHHQYWIZVNAQ-HVJYCVCSSA-N
MW393.48 g/mol
LogP4.74
Rot. Bonds5

About tert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate

tert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate (PubChem CID 10572648) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate
PubChem CID10572648
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Nametert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1/C(=C/CCc2ccccc2)C(=O)O[C@@H]1c1ccccc1
InChIInChI=1S/C24H27NO4/c1-24(2,3)29-23(27)25-20-19(16-10-13-17-11-6-4-7-12-17)22(26)28-21(20)18-14-8-5-9-15-18/h4-9,11-12,14-16,20-21H,10,13H2,1-3H3,(H,25,27)/b19-16-/t20-,21+/m0/s1
InChIKeyUSIHHQYWIZVNAQ-HVJYCVCSSA-N
XLogP4.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenyl-2,3-dihydro-1,5-benzoxazepin-5-yl]acetate
CID 59863962
tert-butyl N-[(2R,3S)-4-oxo-2-phenyl-5-prop-2-ynyl-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
CID 86604637
tert-butyl N-(2-phenylethyl)carbamate;ethane
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tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate
CID 178006436
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-1-phenylmethoxyazetidine-2-carboxylate
CID 14988526
tert-butyl N-[(3S,4S)-2-oxo-1-(2-phenylethyl)-4-propan-2-ylpyrrolidin-3-yl]carbamate
CID 67308091
tert-butyl N-[(2R,3S,4S)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]carbamate
CID 10504037
tert-butyl N-[(3S,4R)-1-(4-methoxyphenyl)-2-oxo-4-(2-phenylethyl)azetidin-3-yl]carbamate
CID 10715774
tert-butyl N-[(E,2S,5R)-5-benzyl-6-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-6-oxo-1-phenylhex-3-en-2-yl]carbamate
CID 11713764
tert-butyl N-[(2R)-1-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-phenylpropan-2-yl]carbamate
CID 66874693
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
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tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate (CID 10572648) is tert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1/C(=C/CCc2ccccc2)C(=O)O[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate?
The InChIKey is USIHHQYWIZVNAQ-HVJYCVCSSA-N. The full InChI is InChI=1S/C24H27NO4/c1-24(2,3)29-23(27)25-20-19(16-10-13-17-11-6-4-7-12-17)22(26)28-21(20)18-14-8-5-9-15-18/h4-9,11-12,14-16,20-21H,10,13H2,1-3H3,(H,25,27)/b19-16-/t20-,21+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate?
tert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate has a molecular weight of 393.48 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S,4Z)-5-oxo-2-phenyl-4-(3-phenylpropylidene)oxolan-3-yl]carbamate is sourced from PubChem (CID 10572648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).