methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride

C20H28ClN3O6 — CID 68515378

IUPACmethyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(NC(=O)c2ccccc2)CN1C(=O)CNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C20H27N3O6.ClH/c1-20(2,3)29-19(27)21-11-16(24)23-12-14(10-15(23)18(26)28-4)22-17(25)13-8-6-5-7-9-13;/h5-9,14-15H,10-12H2,1-4H3,(H,21,27)(H,22,25);1H
InChIKeyPTEYLYPQLKHYMO-UHFFFAOYSA-N
MW441.91 g/mol
LogP1.51
Rot. Bonds5

About methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride

methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 68515378) has the molecular formula C20H28ClN3O6 and a molecular weight of 441.91 g/mol. Its IUPAC name is methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride
PubChem CID68515378
Molecular FormulaC20H28ClN3O6
Molecular Weight441.91 g/mol
Exact Mass441.17
IUPAC Namemethyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(NC(=O)c2ccccc2)CN1C(=O)CNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C20H27N3O6.ClH/c1-20(2,3)29-19(27)21-11-16(24)23-12-14(10-15(23)18(26)28-4)22-17(25)13-8-6-5-7-9-13;/h5-9,14-15H,10-12H2,1-4H3,(H,21,27)(H,22,25);1H
InChIKeyPTEYLYPQLKHYMO-UHFFFAOYSA-N
XLogP1.51
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride (CID 68515378) is methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride is COC(=O)C1CC(NC(=O)c2ccccc2)CN1C(=O)CNC(=O)OC(C)(C)C.Cl.
What is the InChIKey of methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is PTEYLYPQLKHYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6.ClH/c1-20(2,3)29-19(27)21-11-16(24)23-12-14(10-15(23)18(26)28-4)22-17(25)13-8-6-5-7-9-13;/h5-9,14-15H,10-12H2,1-4H3,(H,21,27)(H,22,25);1H.
What are the key properties of methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride?
methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 441.91 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 68515378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).