trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate

C14H24O4 — CID 145207456

IUPACtrans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H24O4/c1-13(2,3)18-12(15)10-7-6-9(10)11-8-16-14(4,5)17-11/h9-11H,6-8H2,1-5H3/t9-,10-,11+/m0/s1
InChIKeyWVWIVMQVOHGCLD-GARJFASQSA-N
MW256.34 g/mol
LogP2.51
Rot. Bonds2

About trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate

trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate (PubChem CID 145207456) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate
PubChem CID145207456
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nametrans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CC[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C14H24O4/c1-13(2,3)18-12(15)10-7-6-9(10)11-8-16-14(4,5)17-11/h9-11H,6-8H2,1-5H3/t9-,10-,11+/m0/s1
InChIKeyWVWIVMQVOHGCLD-GARJFASQSA-N
XLogP2.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate (CID 145207456) is trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1CC[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate?
The InChIKey is WVWIVMQVOHGCLD-GARJFASQSA-N. The full InChI is InChI=1S/C14H24O4/c1-13(2,3)18-12(15)10-7-6-9(10)11-8-16-14(4,5)17-11/h9-11H,6-8H2,1-5H3/t9-,10-,11+/m0/s1.
What are the key properties of trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate?
trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate has a molecular weight of 256.34 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 145207456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).