methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

C10H17ClO4 — CID 158040346

IUPACmethyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCOC(=O)[C@@H](Cl)[C@H](C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H17ClO4/c1-6(8(11)9(12)13-4)7-5-14-10(2,3)15-7/h6-8H,5H2,1-4H3/t6-,7-,8+/m1/s1
InChIKeyFIGVWQGTVQJAAA-PRJMDXOYSA-N
MW236.69 g/mol
LogP1.55
Rot. Bonds3

About methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 158040346) has the molecular formula C10H17ClO4 and a molecular weight of 236.69 g/mol. Its IUPAC name is methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
PubChem CID158040346
Molecular FormulaC10H17ClO4
Molecular Weight236.69 g/mol
Exact Mass236.08
IUPAC Namemethyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCOC(=O)[C@@H](Cl)[C@H](C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C10H17ClO4/c1-6(8(11)9(12)13-4)7-5-14-10(2,3)15-7/h6-8H,5H2,1-4H3/t6-,7-,8+/m1/s1
InChIKeyFIGVWQGTVQJAAA-PRJMDXOYSA-N
XLogP1.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate with MolForge

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Related Compounds

methyl 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-hydroxyacetate
CID 4053441
methyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]carbamate
CID 130024154
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 102153922
4-[(1R)-1-chloroethyl]-2,2-dimethyl-1,3-dioxolane
CID 130925842
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 11067559
methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
CID 14381476
methyl (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(propylamino)acetate
CID 165477461
methyl (2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-nitropropanoate
CID 102288291
methyl (4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
CID 11264309
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10989869
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-enoate
CID 12927276

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (CID 158040346) is methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is COC(=O)[C@@H](Cl)[C@H](C)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The InChIKey is FIGVWQGTVQJAAA-PRJMDXOYSA-N. The full InChI is InChI=1S/C10H17ClO4/c1-6(8(11)9(12)13-4)7-5-14-10(2,3)15-7/h6-8H,5H2,1-4H3/t6-,7-,8+/m1/s1.
What are the key properties of methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 236.69 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-chloro-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 158040346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).