ethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate

C18H25NO4 — CID 11023610

IUPACethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1Cc1ccccc1
InChIInChI=1S/C18H25NO4/c1-4-21-16(20)10-14-17-15(22-18(2,3)23-17)12-19(14)11-13-8-6-5-7-9-13/h5-9,14-15,17H,4,10-12H2,1-3H3/t14-,15+,17-/m0/s1
InChIKeyLLRVSHLCBKULHU-UXLLHSPISA-N
MW319.40 g/mol
LogP2.34
Rot. Bonds5

About ethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate

ethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate (PubChem CID 11023610) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate
PubChem CID11023610
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate
SMILESCCOC(=O)C[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1Cc1ccccc1
InChIInChI=1S/C18H25NO4/c1-4-21-16(20)10-14-17-15(22-18(2,3)23-17)12-19(14)11-13-8-6-5-7-9-13/h5-9,14-15,17H,4,10-12H2,1-3H3/t14-,15+,17-/m0/s1
InChIKeyLLRVSHLCBKULHU-UXLLHSPISA-N
XLogP2.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate with MolForge

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Related Compounds

ethyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497031
(3R,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426906
(3aS,4R,6aR)-5-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 134969947
[(2R,3R,6R,6aS)-2-acetyloxy-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl] acetate
CID 70310665
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-one
CID 10901884
(3R,4S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-1,2-oxazolidin-5-one
CID 10935188
[(3R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 10958212
methyl (3S)-3-[benzyl(methyl)amino]-3-[(2R,3R)-3-methyloxiran-2-yl]propanoate
CID 11021722
methyl (3R)-3-[benzyl(hydroxy)amino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11130667
[(3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11370661
ethyl (3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 11394855
[(3R,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 11404453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate?
The IUPAC name of ethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate (CID 11023610) is ethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate?
The canonical SMILES for ethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate is CCOC(=O)C[C@H]1[C@@H]2OC(C)(C)O[C@@H]2CN1Cc1ccccc1.
What is the InChIKey of ethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate?
The InChIKey is LLRVSHLCBKULHU-UXLLHSPISA-N. The full InChI is InChI=1S/C18H25NO4/c1-4-21-16(20)10-14-17-15(22-18(2,3)23-17)12-19(14)11-13-8-6-5-7-9-13/h5-9,14-15,17H,4,10-12H2,1-3H3/t14-,15+,17-/m0/s1.
What are the key properties of ethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate?
ethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate has a molecular weight of 319.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS,4S,6aR)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]acetate is sourced from PubChem (CID 11023610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).