ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate

C17H29NO6 — CID 11046153

IUPACethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)C[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N1CCCC1
InChIInChI=1S/C17H29NO6/c1-5-21-12(19)10-11(18-8-6-7-9-18)13-14(20-4)15-16(22-13)24-17(2,3)23-15/h11,13-16H,5-10H2,1-4H3/t11-,13+,14-,15+,16+/m0/s1
InChIKeyDASMMTUJHICNMI-PJGLDBICSA-N
MW343.42 g/mol
LogP1.30
Rot. Bonds6

About ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate

ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate (PubChem CID 11046153) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate
PubChem CID11046153
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Nameethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate
SMILESCCOC(=O)C[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N1CCCC1
InChIInChI=1S/C17H29NO6/c1-5-21-12(19)10-11(18-8-6-7-9-18)13-14(20-4)15-16(22-13)24-17(2,3)23-15/h11,13-16H,5-10H2,1-4H3/t11-,13+,14-,15+,16+/m0/s1
InChIKeyDASMMTUJHICNMI-PJGLDBICSA-N
XLogP1.30
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate?
The IUPAC name of ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate (CID 11046153) is ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate?
The canonical SMILES for ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate is CCOC(=O)C[C@@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)N1CCCC1.
What is the InChIKey of ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate?
The InChIKey is DASMMTUJHICNMI-PJGLDBICSA-N. The full InChI is InChI=1S/C17H29NO6/c1-5-21-12(19)10-11(18-8-6-7-9-18)13-14(20-4)15-16(22-13)24-17(2,3)23-15/h11,13-16H,5-10H2,1-4H3/t11-,13+,14-,15+,16+/m0/s1.
What are the key properties of ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate?
ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate has a molecular weight of 343.42 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 11046153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).