4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate

C15H23ClO7 — CID 146293404

IUPAC4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)O[C@H]1CCC[C@H]1OC(=O)OCCl
InChIInChI=1S/C15H23ClO7/c1-15(2,3)23-13(18)8-7-12(17)21-10-5-4-6-11(10)22-14(19)20-9-16/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyXLJRTWGYJGFYJX-WDEREUQCSA-N
MW350.80 g/mol
LogP2.92
Rot. Bonds6

About 4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate

4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate (PubChem CID 146293404) has the molecular formula C15H23ClO7 and a molecular weight of 350.80 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate
PubChem CID146293404
Molecular FormulaC15H23ClO7
Molecular Weight350.80 g/mol
Exact Mass350.11
IUPAC Name4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate
SMILESCC(C)(C)OC(=O)CCC(=O)O[C@H]1CCC[C@H]1OC(=O)OCCl
InChIInChI=1S/C15H23ClO7/c1-15(2,3)23-13(18)8-7-12(17)21-10-5-4-6-11(10)22-14(19)20-9-16/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyXLJRTWGYJGFYJX-WDEREUQCSA-N
XLogP2.92
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

butanedioic acid;bis(4-O-tert-butyl 1-O-[3-(chloromethoxycarbonyloxy)-2,2-dimethylpropyl] butanedioate)
CID 175108685
tert-butyl 4-(cyclobutylamino)-4-oxobutanoate
CID 106707367
6-O-tert-butyl 1-O-(2,5-dioxocyclopentyl) hexanedioate
CID 59519855
tert-butyl 4-[(2-amino-2-oxoethyl)-cyclopentylamino]-4-oxobutanoate
CID 106707244
[(3R,4S)-4-(chloromethoxycarbonyloxy)oxolan-3-yl] chloromethyl carbonate
CID 102394469
tert-butyl 4-cyclopropyl-4-(methylamino)butanoate
CID 58488469
tert-butyl [2-(2-ethylhexoxycarbonyloxy)cyclohexyl] carbonate
CID 23066473
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] cyclobutanecarboxylate
CID 142797891
tert-butyl 4-oxo-4-(2-propan-2-ylpyrrolidin-1-yl)butanoate
CID 106707539
tert-butyl 3-(3-aminopiperidin-1-yl)propanoate
CID 116662806
tert-butyl 4-[(2,3-dimethylcyclohexyl)amino]-4-oxobutanoate
CID 106706973
[2-(3-sulfanylpropanoyloxy)cyclohexyl] 3-sulfanylpropanoate
CID 90219367

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate (CID 146293404) is 4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate is CC(C)(C)OC(=O)CCC(=O)O[C@H]1CCC[C@H]1OC(=O)OCCl.
What is the InChIKey of 4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate?
The InChIKey is XLJRTWGYJGFYJX-WDEREUQCSA-N. The full InChI is InChI=1S/C15H23ClO7/c1-15(2,3)23-13(18)8-7-12(17)21-10-5-4-6-11(10)22-14(19)20-9-16/h10-11H,4-9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate?
4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate has a molecular weight of 350.80 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(1S,2R)-2-(chloromethoxycarbonyloxy)cyclopentyl] butanedioate is sourced from PubChem (CID 146293404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).