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

C16H30N2O5 — CID 107322135

IUPAC1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
SMILESCCCCOCCN1CCC(NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C16H30N2O5/c1-5-6-10-22-11-9-18-8-7-16(12-18,13(19)20)17-14(21)23-15(2,3)4/h5-12H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyHARJGMXNBUQEBC-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.86
Rot. Bonds8

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

1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid (PubChem CID 107322135) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
PubChem CID107322135
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Name1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
SMILESCCCCOCCN1CCC(NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C16H30N2O5/c1-5-6-10-22-11-9-18-8-7-16(12-18,13(19)20)17-14(21)23-15(2,3)4/h5-12H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyHARJGMXNBUQEBC-UHFFFAOYSA-N
XLogP1.86
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
1-butan-2-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322464
1-(2-methylpentanoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319277
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
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107322197
tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate
CID 158666414
1-(cyclobutanecarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107319600
1-(cyclopropanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid
CID 171662768

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid (CID 107322135) is 1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid is CCCCOCCN1CCC(NC(=O)OC(C)(C)C)(C(=O)O)C1.
What is the InChIKey of 1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
The InChIKey is HARJGMXNBUQEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-5-6-10-22-11-9-18-8-7-16(12-18,13(19)20)17-14(21)23-15(2,3)4/h5-12H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid?
1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107322135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).