methyl 3-phenylmethoxypyrrolidine-2-carboxylate

C13H17NO3 — CID 22341704

IUPACmethyl 3-phenylmethoxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1NCCC1OCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-16-13(15)12-11(7-8-14-12)17-9-10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3
InChIKeyPCFBITFGNHDQNX-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.11
Rot. Bonds4

About methyl 3-phenylmethoxypyrrolidine-2-carboxylate

methyl 3-phenylmethoxypyrrolidine-2-carboxylate (PubChem CID 22341704) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 3-phenylmethoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenylmethoxypyrrolidine-2-carboxylate
PubChem CID22341704
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-phenylmethoxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1NCCC1OCc1ccccc1
InChIInChI=1S/C13H17NO3/c1-16-13(15)12-11(7-8-14-12)17-9-10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3
InChIKeyPCFBITFGNHDQNX-UHFFFAOYSA-N
XLogP1.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-phenylmethoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 3-phenylmethoxypyrrolidine-2-carboxylate (CID 22341704) is methyl 3-phenylmethoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 3-phenylmethoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 3-phenylmethoxypyrrolidine-2-carboxylate is COC(=O)C1NCCC1OCc1ccccc1.
What is the InChIKey of methyl 3-phenylmethoxypyrrolidine-2-carboxylate?
The InChIKey is PCFBITFGNHDQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-13(15)12-11(7-8-14-12)17-9-10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3.
What are the key properties of methyl 3-phenylmethoxypyrrolidine-2-carboxylate?
methyl 3-phenylmethoxypyrrolidine-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenylmethoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 22341704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).