methyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate

C20H23NO3 — CID 155739030

IUPACmethyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)C[C@H](OCc2ccccc2)CN1
InChIInChI=1S/C20H23NO3/c1-23-19(22)20(12-16-8-4-2-5-9-16)13-18(14-21-20)24-15-17-10-6-3-7-11-17/h2-11,18,21H,12-15H2,1H3/t18-,20-/m0/s1
InChIKeyNOYADATXVOVYGV-ICSRJNTNSA-N
MW325.41 g/mol
LogP2.72
Rot. Bonds6

About methyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate

methyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate (PubChem CID 155739030) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate
PubChem CID155739030
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namemethyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccccc2)C[C@H](OCc2ccccc2)CN1
InChIInChI=1S/C20H23NO3/c1-23-19(22)20(12-16-8-4-2-5-9-16)13-18(14-21-20)24-15-17-10-6-3-7-11-17/h2-11,18,21H,12-15H2,1H3/t18-,20-/m0/s1
InChIKeyNOYADATXVOVYGV-ICSRJNTNSA-N
XLogP2.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate (CID 155739030) is methyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate is COC(=O)[C@]1(Cc2ccccc2)C[C@H](OCc2ccccc2)CN1.
What is the InChIKey of methyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate?
The InChIKey is NOYADATXVOVYGV-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H23NO3/c1-23-19(22)20(12-16-8-4-2-5-9-16)13-18(14-21-20)24-15-17-10-6-3-7-11-17/h2-11,18,21H,12-15H2,1H3/t18-,20-/m0/s1.
What are the key properties of methyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate?
methyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-2-benzyl-4-phenylmethoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 155739030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).