methyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C21H27N3O6 — CID 3245748

IUPACmethyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C21H27N3O6/c1-29-20(27)17-10-6-12-24(17)19(26)16-9-5-11-23(16)18(25)13-22-21(28)30-14-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-14H2,1H3,(H,22,28)
InChIKeyBNVABAXLIFKULG-UHFFFAOYSA-N
MW417.46 g/mol
LogP1.07
Rot. Bonds6

About methyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 3245748) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is methyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID3245748
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Namemethyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C21H27N3O6/c1-29-20(27)17-10-6-12-24(17)19(26)16-9-5-11-23(16)18(25)13-22-21(28)30-14-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-14H2,1H3,(H,22,28)
InChIKeyBNVABAXLIFKULG-UHFFFAOYSA-N
XLogP1.07
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 3245748) is methyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)C1CCCN1C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of methyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is BNVABAXLIFKULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-29-20(27)17-10-6-12-24(17)19(26)16-9-5-11-23(16)18(25)13-22-21(28)30-14-15-7-3-2-4-8-15/h2-4,7-8,16-17H,5-6,9-14H2,1H3,(H,22,28).
What are the key properties of methyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
methyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 3245748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).