[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate

C17H25NO5 — CID 937091

IUPAC[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)CN2CCCC2)cc(OC)c1OC
InChIInChI=1S/C17H25NO5/c1-12(11-18-7-5-6-8-18)23-17(19)13-9-14(20-2)16(22-4)15(10-13)21-3/h9-10,12H,5-8,11H2,1-4H3/t12-/m0/s1
InChIKeyMXLXLDMDPYBBDH-LBPRGKRZSA-N
MW323.39 g/mol
LogP2.35
Rot. Bonds7

About [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate

[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 937091) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID937091
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)CN2CCCC2)cc(OC)c1OC
InChIInChI=1S/C17H25NO5/c1-12(11-18-7-5-6-8-18)23-17(19)13-9-14(20-2)16(22-4)15(10-13)21-3/h9-10,12H,5-8,11H2,1-4H3/t12-/m0/s1
InChIKeyMXLXLDMDPYBBDH-LBPRGKRZSA-N
XLogP2.35
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-morpholin-4-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 844388
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
CID 6549568
1-piperidin-1-ylpropan-2-yl 3,5-dimethylbenzoate
CID 71391258
1-pyrrolidin-1-ylpropan-2-yl 4-methylbenzoate
CID 3152959
[1-(4-tert-butylphenoxy)-3-piperidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate
CID 4728879
1-piperidin-1-ylpropan-2-yl 2-methoxybenzoate;hydrochloride
CID 52998166
1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 3,4,5-trimethoxybenzoate chloride
CID 44661988
1-morpholin-4-ylpropan-2-yl 3,4-dimethoxybenzoate chloride
CID 53312685
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
CID 6556369
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
[1-piperidin-1-yl-3-(6,7,8-trimethoxy-4-oxo-2-propylquinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate
CID 45118244

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate (CID 937091) is [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@@H](C)CN2CCCC2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is MXLXLDMDPYBBDH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25NO5/c1-12(11-18-7-5-6-8-18)23-17(19)13-9-14(20-2)16(22-4)15(10-13)21-3/h9-10,12H,5-8,11H2,1-4H3/t12-/m0/s1.
What are the key properties of [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate?
[(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 323.39 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-pyrrolidin-1-ylpropan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 937091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).