4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C12H22N2O4 — CID 119030490

IUPAC4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(CCN)CC1C(=O)O
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-7-8(4-5-13)6-9(14)10(15)16/h8-9H,4-7,13H2,1-3H3,(H,15,16)
InChIKeyNHWPMCHBQRITJA-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.05
Rot. Bonds3

About 4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119030490) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119030490
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(CCN)CC1C(=O)O
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-7-8(4-5-13)6-9(14)10(15)16/h8-9H,4-7,13H2,1-3H3,(H,15,16)
InChIKeyNHWPMCHBQRITJA-UHFFFAOYSA-N
XLogP1.05
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S)-2-[(1-carboxy-4-methylpentyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 44317220
1-[2-[(1-Carboxy-4-methylpentyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 20445899
5-Azaspiro[2.4]heptane-5,6-dicarboxylic acid, 5-(1,1-dimethylethyl) ester
CID 66620594
methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 11380628
(5S)-1-(tert-Butoxycarbonyl)-5-methyl-L-proline
CID 15516206
(6S)-5-[(tert-butoxy)carbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 39871141
1-((Tert-butoxy)carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 581834
(2S,4R)-1-[(tert-butoxy)carbonyl]-4-methylpyrrolidine-2-carboxylic acid
CID 10911346
(1S,2S,5R)-3-((tert-butoxy)carbonyl)-3-azabicyclo(3.1.0)hexane-2-carboxylic acid
CID 16228665
2-((Tert-butoxy)carbonyl)-2-azabicyclo(3.1.0)hexane-1-carboxylic acid
CID 16228703
1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 18672431
1-(1,1-Dimethylethyl) (2S,4S)-4-((((1,1-dimethylethoxy)carbonyl)amino)methyl)-1,2-pyrrolidinedicarboxylate
CID 21341549

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 119030490) is 4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(CCN)CC1C(=O)O.
What is the InChIKey of 4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NHWPMCHBQRITJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)14-7-8(4-5-13)6-9(14)10(15)16/h8-9H,4-7,13H2,1-3H3,(H,15,16).
What are the key properties of 4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119030490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).