methyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate

C14H19NO3 — CID 167722322

IUPACmethyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](OCc2ccccc2)CN1
InChIInChI=1S/C14H19NO3/c1-17-14(16)8-12-7-13(9-15-12)18-10-11-5-3-2-4-6-11/h2-6,12-13,15H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyNRKASIKRTOLJCI-QWHCGFSZSA-N
MW249.31 g/mol
LogP1.50
Rot. Bonds5

About methyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate

methyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate (PubChem CID 167722322) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate
PubChem CID167722322
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@@H](OCc2ccccc2)CN1
InChIInChI=1S/C14H19NO3/c1-17-14(16)8-12-7-13(9-15-12)18-10-11-5-3-2-4-6-11/h2-6,12-13,15H,7-10H2,1H3/t12-,13+/m0/s1
InChIKeyNRKASIKRTOLJCI-QWHCGFSZSA-N
XLogP1.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate (CID 167722322) is methyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate is COC(=O)C[C@@H]1C[C@@H](OCc2ccccc2)CN1.
What is the InChIKey of methyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate?
The InChIKey is NRKASIKRTOLJCI-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-17-14(16)8-12-7-13(9-15-12)18-10-11-5-3-2-4-6-11/h2-6,12-13,15H,7-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of methyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate?
methyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate has a molecular weight of 249.31 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R)-4-phenylmethoxypyrrolidin-2-yl]acetate is sourced from PubChem (CID 167722322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).