methyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate

C25H30N2O4 — CID 175301019

IUPACmethyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CN1CC[C@H](Oc2ccccc2Cc2ccccc2)C1
InChIInChI=1S/C25H30N2O4/c1-30-25(29)22-11-7-14-27(22)24(28)18-26-15-13-21(17-26)31-23-12-6-5-10-20(23)16-19-8-3-2-4-9-19/h2-6,8-10,12,21-22H,7,11,13-18H2,1H3/t21-,22-/m0/s1
InChIKeyKKKTZURSFUNASJ-VXKWHMMOSA-N
MW422.53 g/mol
LogP2.89
Rot. Bonds7

About methyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 175301019) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate
PubChem CID175301019
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namemethyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CN1CC[C@H](Oc2ccccc2Cc2ccccc2)C1
InChIInChI=1S/C25H30N2O4/c1-30-25(29)22-11-7-14-27(22)24(28)18-26-15-13-21(17-26)31-23-12-6-5-10-20(23)16-19-8-3-2-4-9-19/h2-6,8-10,12,21-22H,7,11,13-18H2,1H3/t21-,22-/m0/s1
InChIKeyKKKTZURSFUNASJ-VXKWHMMOSA-N
XLogP2.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate (CID 175301019) is methyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)CN1CC[C@H](Oc2ccccc2Cc2ccccc2)C1.
What is the InChIKey of methyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is KKKTZURSFUNASJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-25(29)22-11-7-14-27(22)24(28)18-26-15-13-21(17-26)31-23-12-6-5-10-20(23)16-19-8-3-2-4-9-19/h2-6,8-10,12,21-22H,7,11,13-18H2,1H3/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[(3S)-3-(2-benzylphenoxy)pyrrolidin-1-yl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 175301019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).