tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate

C21H27NO5 — CID 10981603

IUPACtert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
SMILESC=CC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H27NO5/c1-5-9-16(13-18(23)27-21(2,3)4)19(24)22-17(14-26-20(22)25)12-15-10-7-6-8-11-15/h5-8,10-11,16-17H,1,9,12-14H2,2-4H3/t16-,17+/m1/s1
InChIKeyOSBJOKFHNODIRI-SJORKVTESA-N
MW373.45 g/mol
LogP3.50
Rot. Bonds7

About tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate

tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate (PubChem CID 10981603) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
PubChem CID10981603
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Nametert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
SMILESC=CC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H27NO5/c1-5-9-16(13-18(23)27-21(2,3)4)19(24)22-17(14-26-20(22)25)12-15-10-7-6-8-11-15/h5-8,10-11,16-17H,1,9,12-14H2,2-4H3/t16-,17+/m1/s1
InChIKeyOSBJOKFHNODIRI-SJORKVTESA-N
XLogP3.50
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate
CID 66586464
tert-butyl (3S)-4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-4-oxo-3-[(4-phenylphenyl)methyl]butanoate
CID 59061299
tert-butyl (3R)-3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)heptanoate
CID 54302293
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate
CID 126691126
tert-butyl 3-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)-4,4-dimethylpentanoate
CID 20802578
tert-butyl (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[(3-methoxyphenyl)methyl]-4-oxobutanoate
CID 51355179
tert-butyl 3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-6-phenylmethoxyhexanoate;2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-phenylmethoxypentanoic acid
CID 161389702
tert-butyl (3R)-3-[(4S)-4-iodo-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 70250198
tert-butyl (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-(cyclopropylmethyl)-4-oxobutanoate;tert-butyl 2-[(2R)-1-cyclopropyl-3-oxobutan-2-yl]-2-prop-2-enylpent-4-enoate;(2R)-2-(cyclopropylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylhex-5-enoic acid;(2R)-2-(cyclopropylmethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid;methanol
CID 90781616
(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one
CID 14604020
(4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 57409325
tert-butyl (2R)-2-[(1R)-2-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]cyclopropyl]pent-4-enoate
CID 58913347

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate?
The IUPAC name of tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate (CID 10981603) is tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate.
What is the SMILES notation for tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate?
The canonical SMILES for tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate is C=CC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate?
The InChIKey is OSBJOKFHNODIRI-SJORKVTESA-N. The full InChI is InChI=1S/C21H27NO5/c1-5-9-16(13-18(23)27-21(2,3)4)19(24)22-17(14-26-20(22)25)12-15-10-7-6-8-11-15/h5-8,10-11,16-17H,1,9,12-14H2,2-4H3/t16-,17+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate?
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate has a molecular weight of 373.45 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate is sourced from PubChem (CID 10981603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).