ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate

C13H21ClO4 — CID 23158970

IUPACditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC1(Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21ClO4/c1-11(2,3)17-9(15)8-7-13(8,14)10(16)18-12(4,5)6/h8H,7H2,1-6H3
InChIKeyNBCBQQZMBMXIDG-UHFFFAOYSA-N
MW276.76 g/mol
LogP2.67
Rot. Bonds2

About ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate

ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate (PubChem CID 23158970) has the molecular formula C13H21ClO4 and a molecular weight of 276.76 g/mol. Its IUPAC name is ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate
PubChem CID23158970
Molecular FormulaC13H21ClO4
Molecular Weight276.76 g/mol
Exact Mass276.11
IUPAC Nameditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC1(Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21ClO4/c1-11(2,3)17-9(15)8-7-13(8,14)10(16)18-12(4,5)6/h8H,7H2,1-6H3
InChIKeyNBCBQQZMBMXIDG-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1R)-2,2-dichlorocyclopropane-1-carboxylate
CID 7003899
cis-tert-butyl (1S,3R)-2,2-dichloro-3-methylcyclopropane-1-carboxylate
CID 102246878
tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate
CID 59593712
trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 102458747
tert-butyl 2,2-dichloro-3,3-dimethylcyclopropane-1-carboxylate
CID 2780298
cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate
CID 117063224
tert-butyl spiro[4.5]decane-4-carboxylate
CID 66658048
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 1,3-diaminocyclobutane-1-carboxylate
CID 141497199
cis-tert-butyl (1R,2R)-2-amino-2-formylcyclopentane-1-carboxylate
CID 97115095
tert-butyl 2-amino-2-(tert-butylcarbamoyloxy)cyclopropane-1-carboxylate
CID 174616209
6-ethyl-7-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2.5]octane-6-carboxylic acid
CID 67007096

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate (CID 23158970) is ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CC1(Cl)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate?
The InChIKey is NBCBQQZMBMXIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClO4/c1-11(2,3)17-9(15)8-7-13(8,14)10(16)18-12(4,5)6/h8H,7H2,1-6H3.
What are the key properties of ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate?
ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate has a molecular weight of 276.76 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 23158970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).