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

C14H20INO5 — CID 70250198

IUPACtert-butyl (3R)-3-[(4S)-4-iodo-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]1I
InChIInChI=1S/C14H20INO5/c1-5-6-9(7-11(17)21-14(2,3)4)12(18)16-10(15)8-20-13(16)19/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m1/s1
InChIKeyDHYNLSMWBNCVQN-NXEZZACHSA-N
MW409.22 g/mol
LogP2.65
Rot. Bonds5

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

tert-butyl (3R)-3-[(4S)-4-iodo-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate (PubChem CID 70250198) has the molecular formula C14H20INO5 and a molecular weight of 409.22 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4S)-4-iodo-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4S)-4-iodo-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
PubChem CID70250198
Molecular FormulaC14H20INO5
Molecular Weight409.22 g/mol
Exact Mass409.04
IUPAC Nametert-butyl (3R)-3-[(4S)-4-iodo-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]1I
InChIInChI=1S/C14H20INO5/c1-5-6-9(7-11(17)21-14(2,3)4)12(18)16-10(15)8-20-13(16)19/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m1/s1
InChIKeyDHYNLSMWBNCVQN-NXEZZACHSA-N
XLogP2.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 10981603
tert-butyl 3-(2-oxo-1,3-oxazolidine-3-carbonyl)hex-5-enoate;tert-butyl 4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butanoate
CID 158150914
tert-butyl (4S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-4-phenylhept-6-enoate
CID 66586464
tert-butyl (3R)-3-benzyl-4-oxo-4-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butanoate
CID 14213076
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 N-[(4R,5S,6S)-5-hydroxy-6-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidine-3-carbonyl]nona-1,8-dien-4-yl]carbamate
CID 101156410
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-7,7,7-trifluoroheptanoate
CID 126691126
tert-butyl (3S)-3-[(2S)-2-[[(2S)-2-methylpent-4-enoyl]oxymethyl]pyrrolidine-1-carbonyl]hex-5-enoate
CID 118867061
tert-butyl 3-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl]phenyl]methyl]-4-oxo-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]butanoate
CID 101196958
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4S)-4-iodo-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate?
The IUPAC name of tert-butyl (3R)-3-[(4S)-4-iodo-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate (CID 70250198) is tert-butyl (3R)-3-[(4S)-4-iodo-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate.
What is the SMILES notation for tert-butyl (3R)-3-[(4S)-4-iodo-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate?
The canonical SMILES for tert-butyl (3R)-3-[(4S)-4-iodo-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]1I.
What is the InChIKey of tert-butyl (3R)-3-[(4S)-4-iodo-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate?
The InChIKey is DHYNLSMWBNCVQN-NXEZZACHSA-N. The full InChI is InChI=1S/C14H20INO5/c1-5-6-9(7-11(17)21-14(2,3)4)12(18)16-10(15)8-20-13(16)19/h5,9-10H,1,6-8H2,2-4H3/t9-,10-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4S)-4-iodo-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate?
tert-butyl (3R)-3-[(4S)-4-iodo-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate has a molecular weight of 409.22 g/mol, XLogP of 2.65, 5 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-iodo-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate is sourced from PubChem (CID 70250198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).