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

C15H28N2O6 — CID 107321838

IUPAC1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
SMILESCOCCOCCN1CCC(NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C15H28N2O6/c1-14(2,3)23-13(20)16-15(12(18)19)5-6-17(11-15)7-8-22-10-9-21-4/h5-11H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyPFUGJUUAHPSUDW-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.70
Rot. Bonds8

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

1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid (PubChem CID 107321838) has the molecular formula C15H28N2O6 and a molecular weight of 332.40 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
PubChem CID107321838
Molecular FormulaC15H28N2O6
Molecular Weight332.40 g/mol
Exact Mass332.19
IUPAC Name1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
SMILESCOCCOCCN1CCC(NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C15H28N2O6/c1-14(2,3)23-13(20)16-15(12(18)19)5-6-17(11-15)7-8-22-10-9-21-4/h5-11H2,1-4H3,(H,16,20)(H,18,19)
InChIKeyPFUGJUUAHPSUDW-UHFFFAOYSA-N
XLogP0.70
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322135
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid
CID 107322319
1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322462
4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 177032527
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107322669
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
1-butan-2-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322464
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107322197
1-(cyclobutanecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319600
1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319277
1-(cyclopent-3-ene-1-carbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319674

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid (CID 107321838) is 1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid is COCCOCCN1CCC(NC(=O)OC(C)(C)C)(C(=O)O)C1.
What is the InChIKey of 1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
The InChIKey is PFUGJUUAHPSUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O6/c1-14(2,3)23-13(20)16-15(12(18)19)5-6-17(11-15)7-8-22-10-9-21-4/h5-11H2,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107321838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).