1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid

C16H28N2O5 — CID 107319277

IUPAC1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
SMILESCCCC(C)C(=O)N1CCC(NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C16H28N2O5/c1-6-7-11(2)12(19)18-9-8-16(10-18,13(20)21)17-14(22)23-15(3,4)5/h11H,6-10H2,1-5H3,(H,17,22)(H,20,21)
InChIKeyXNYRDCDIQYQMBS-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.00
Rot. Bonds5

About 1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid

1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid (PubChem CID 107319277) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
PubChem CID107319277
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
SMILESCCCC(C)C(=O)N1CCC(NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C16H28N2O5/c1-6-7-11(2)12(19)18-9-8-16(10-18,13(20)21)17-14(22)23-15(3,4)5/h11H,6-10H2,1-5H3,(H,17,22)(H,20,21)
InChIKeyXNYRDCDIQYQMBS-UHFFFAOYSA-N
XLogP2.00
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxypropanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319620
1-butan-2-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322464
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
1-(cyclobutanecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319600
1-(cyclopent-3-ene-1-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319674
1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322462
1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322135
1-(cyclopropanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid
CID 171662768
methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 155783397
4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 177032527
1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107321838
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid
CID 107322319

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid (CID 107319277) is 1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid is CCCC(C)C(=O)N1CCC(NC(=O)OC(C)(C)C)(C(=O)O)C1.
What is the InChIKey of 1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
The InChIKey is XNYRDCDIQYQMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-6-7-11(2)12(19)18-9-8-16(10-18,13(20)21)17-14(22)23-15(3,4)5/h11H,6-10H2,1-5H3,(H,17,22)(H,20,21).
What are the key properties of 1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107319277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).