methyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate

C12H21NO4 — CID 34178274

IUPACmethyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate
SMILESCOC(=O)[C@@H](N)C1CCC(C2OCCO2)CC1
InChIInChI=1S/C12H21NO4/c1-15-11(14)10(13)8-2-4-9(5-3-8)12-16-6-7-17-12/h8-10,12H,2-7,13H2,1H3/t8?,9?,10-/m0/s1
InChIKeyITBCKRFVJNLYIE-RTBKNWGFSA-N
MW243.30 g/mol
LogP0.67
Rot. Bonds3

About methyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate

methyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate (PubChem CID 34178274) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate
PubChem CID34178274
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate
SMILESCOC(=O)[C@@H](N)C1CCC(C2OCCO2)CC1
InChIInChI=1S/C12H21NO4/c1-15-11(14)10(13)8-2-4-9(5-3-8)12-16-6-7-17-12/h8-10,12H,2-7,13H2,1H3/t8?,9?,10-/m0/s1
InChIKeyITBCKRFVJNLYIE-RTBKNWGFSA-N
XLogP0.67
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate?
The IUPAC name of methyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate (CID 34178274) is methyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate.
What is the SMILES notation for methyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate?
The canonical SMILES for methyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate is COC(=O)[C@@H](N)C1CCC(C2OCCO2)CC1.
What is the InChIKey of methyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate?
The InChIKey is ITBCKRFVJNLYIE-RTBKNWGFSA-N. The full InChI is InChI=1S/C12H21NO4/c1-15-11(14)10(13)8-2-4-9(5-3-8)12-16-6-7-17-12/h8-10,12H,2-7,13H2,1H3/t8?,9?,10-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate?
methyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate has a molecular weight of 243.30 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-[4-(1,3-dioxolan-2-yl)cyclohexyl]acetate is sourced from PubChem (CID 34178274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).