tert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C14H24ClNO4 — CID 100920085

IUPACtert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@H](Cl)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24ClNO4/c1-7-9(15)11(17)10-8-19-14(5,6)16(10)12(18)20-13(2,3)4/h7,9-11,17H,1,8H2,2-6H3/t9-,10-,11+/m0/s1
InChIKeyJRQVOVKAVIZSFH-GARJFASQSA-N
MW305.80 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 100920085) has the molecular formula C14H24ClNO4 and a molecular weight of 305.80 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID100920085
Molecular FormulaC14H24ClNO4
Molecular Weight305.80 g/mol
Exact Mass305.14
IUPAC Nametert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=C[C@H](Cl)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24ClNO4/c1-7-9(15)11(17)10-8-19-14(5,6)16(10)12(18)20-13(2,3)4/h7,9-11,17H,1,8H2,2-6H3/t9-,10-,11+/m0/s1
InChIKeyJRQVOVKAVIZSFH-GARJFASQSA-N
XLogP2.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10107242
tert-butyl (4S)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10468424
tert-butyl (4R)-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11119194
tert-butyl (4S)-4-(1-hydroxybut-3-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15213827
tert-butyl (4S)-4-[(1R,2R)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10565080
tert-butyl (4R)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11807798
tert-butyl (4S)-4-[(1S,2S)-1-hydroxy-2-methylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14928564
tert-butyl (4R)-4-(1-hydroxybut-3-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10683527
(4S)-4-[(1R)-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 18646909
(4S)-4-[(1S)-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 18646911
(1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol
CID 59040605
(1S,2S)-2-chloro-1-(2,2,3-trimethyl-1,3-oxazolidin-4-yl)but-3-en-1-ol
CID 59889518

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 100920085) is tert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C[C@H](Cl)[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JRQVOVKAVIZSFH-GARJFASQSA-N. The full InChI is InChI=1S/C14H24ClNO4/c1-7-9(15)11(17)10-8-19-14(5,6)16(10)12(18)20-13(2,3)4/h7,9-11,17H,1,8H2,2-6H3/t9-,10-,11+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 305.80 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S,2S)-2-chloro-1-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 100920085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).