propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C10H19NO4 — CID 178196755

IUPACpropan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCC(C)OC(=O)[C@H]1OC(C)(C)O[C@H]1CN
InChIInChI=1S/C10H19NO4/c1-6(2)13-9(12)8-7(5-11)14-10(3,4)15-8/h6-8H,5,11H2,1-4H3/t7-,8-/m0/s1
InChIKeyZSCNNKRVKZYUIR-YUMQZZPRSA-N
MW217.26 g/mol
LogP0.42
Rot. Bonds3

About propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 178196755) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID178196755
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Namepropan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCC(C)OC(=O)[C@H]1OC(C)(C)O[C@H]1CN
InChIInChI=1S/C10H19NO4/c1-6(2)13-9(12)8-7(5-11)14-10(3,4)15-8/h6-8H,5,11H2,1-4H3/t7-,8-/m0/s1
InChIKeyZSCNNKRVKZYUIR-YUMQZZPRSA-N
XLogP0.42
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl (4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-[[[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102379952
[5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
CID 2829039
propan-2-yl (4R,5S)-5-[(4S,5R)-5-[[[(4R,5S)-5-[(4S,5R)-5-[[[(4R,5S)-5-[(4S,5R)-5-[[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 101340259
propan-2-yl (4R,5R)-5-[(4R,5R)-5-[[[(4R,5R)-5-[(4R,5R)-5-[[[(4R,5R)-5-[(4R,5R)-5-[[[(4R,5R)-5-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102355211
propan-2-yl (4R,5S)-5-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 166418168
propan-2-yl 4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylate
CID 163004340
[5-(aminomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 13091751
propan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 58409205
(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10583365
propan-2-yl (2R)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
CID 11291362
[(4R,5R)-2,2-dimethyl-5-(2-oxo-2-propan-2-yloxyethyl)-1,3-dioxolan-4-yl]methyl 4-(dimethylamino)butanoate
CID 137437917
dipropan-2-yl (4S,5S)-2-[(Z)-but-2-enyl]-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 11109281

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 178196755) is propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is CC(C)OC(=O)[C@H]1OC(C)(C)O[C@H]1CN.
What is the InChIKey of propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is ZSCNNKRVKZYUIR-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H19NO4/c1-6(2)13-9(12)8-7(5-11)14-10(3,4)15-8/h6-8H,5,11H2,1-4H3/t7-,8-/m0/s1.
What are the key properties of propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 217.26 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S,5S)-5-(aminomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 178196755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).