1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid

C13H21NO4 — CID 135181065

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CCC1CN(C(=O)OC(C)(C)C)CC1C(=O)O
InChIInChI=1S/C13H21NO4/c1-5-6-9-7-14(8-10(9)11(15)16)12(17)18-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,16)
InChIKeyQDMWIIYPEPOEME-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.13
Rot. Bonds3

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid (PubChem CID 135181065) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
PubChem CID135181065
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
SMILESC=CCC1CN(C(=O)OC(C)(C)C)CC1C(=O)O
InChIInChI=1S/C13H21NO4/c1-5-6-9-7-14(8-10(9)11(15)16)12(17)18-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,16)
InChIKeyQDMWIIYPEPOEME-UHFFFAOYSA-N
XLogP2.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-((Tert-butoxy)carbonyl)-3-(prop-2-en-1-yl)pyrrolidine-3-carboxylic acid
CID 79421148
rac-(3R,4R)-1-((tert-butoxy)carbonyl)-4-((1E)-prop-1-en-1-yl)pyrrolidine-3-carboxylic acid
CID 125515371
2-[4-Methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 101556325
(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid
CID 101714681
1-[(Tert-butoxy)carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
CID 3865338
Methyl 3-Allyl-1-Boc-pyrrolidine-3-carboxylate
CID 11536331
5-Methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid
CID 18931467
2-[(2-Methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylic acid
CID 19364984
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpiperidine-3-carboxylic acid
CID 22597959
(3R,4R)-1-[(tert-butoxy)carbonyl]-4-ethylpyrrolidine-3-carboxylic acid
CID 53302274
1-Hexyl-5-oxo-4-prop-2-enylpyrrolidine-3-carboxylic acid
CID 57880916
1-(tert-Butoxycarbonyl)-4-ethylpyrrolidine-3-carboxylic acid
CID 58557112

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid (CID 135181065) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid is C=CCC1CN(C(=O)OC(C)(C)C)CC1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid?
The InChIKey is QDMWIIYPEPOEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-6-9-7-14(8-10(9)11(15)16)12(17)18-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,16).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135181065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).