methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate

C13H23N3O5 — CID 155783397

IUPACmethyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)CN)C1
InChIInChI=1S/C13H23N3O5/c1-12(2,3)21-11(19)15-13(10(18)20-4)5-6-16(8-13)9(17)7-14/h5-8,14H2,1-4H3,(H,15,19)
InChIKeyQDGBMNJGRANJLU-UHFFFAOYSA-N
MW301.34 g/mol
LogP-0.39
Rot. Bonds3

About methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate

methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate (PubChem CID 155783397) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
PubChem CID155783397
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Namemethyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)CN)C1
InChIInChI=1S/C13H23N3O5/c1-12(2,3)21-11(19)15-13(10(18)20-4)5-6-16(8-13)9(17)7-14/h5-8,14H2,1-4H3,(H,15,19)
InChIKeyQDGBMNJGRANJLU-UHFFFAOYSA-N
XLogP-0.39
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
1-(2-methoxypropanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319620
bis(methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate);oxalate
CID 126961471
1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319277
1-(cyclobutanecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319600
5-O-tert-butyl 2-O-methyl 2-amino-5-azaspiro[2.4]heptane-2,5-dicarboxylate
CID 84712725
1-(cyclopent-3-ene-1-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319674
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(piperazine-1-carbonyl)piperidine-1-carboxylate
CID 166109885
3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid
CID 122604946
chloromethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpiperidine-4-carboxylate
CID 165440847
1-(cyclopropanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid
CID 171662768

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate (CID 155783397) is methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate is COC(=O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)CN)C1.
What is the InChIKey of methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
The InChIKey is QDGBMNJGRANJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-12(2,3)21-11(19)15-13(10(18)20-4)5-6-16(8-13)9(17)7-14/h5-8,14H2,1-4H3,(H,15,19).
What are the key properties of methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate?
methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate has a molecular weight of 301.34 g/mol, XLogP of -0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 155783397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).