2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid

C13H21NO5 — CID 140506431

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(C(=O)O)CCCN1CC1CO1
InChIInChI=1S/C13H21NO5/c1-12(2,3)19-11(17)13(10(15)16)5-4-6-14(13)7-9-8-18-9/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyLDLITCYTMGYDKT-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.65
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 140506431) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID140506431
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1(C(=O)O)CCCN1CC1CO1
InChIInChI=1S/C13H21NO5/c1-12(2,3)19-11(17)13(10(15)16)5-4-6-14(13)7-9-8-18-9/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyLDLITCYTMGYDKT-UHFFFAOYSA-N
XLogP0.65
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 87543158
(2S)-1-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 68992884
tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate
CID 165443899
(2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
CID 174784568
(2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 129277159
tert-butyl N-[1-(oxiran-2-ylmethyl)piperidin-4-yl]carbamate
CID 87133691
tert-butyl 1-(oxiran-2-ylmethyl)pyrrolidine-3-carboxylate
CID 71628648
tert-butyl 3-cyano-3-(oxiran-2-ylmethyl)piperidine-1-carboxylate
CID 131631958
tert-butyl 4-cyano-4-[[(2R)-oxiran-2-yl]methyl]piperidine-1-carboxylate
CID 125451649
tert-butyl 3-(oxiran-2-ylmethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 18931289
ditert-butyl 1-[3-(1H-imidazol-5-yl)prop-2-enyl]pyrrolidine-2,2-dicarboxylate
CID 54487124
ditert-butyl 3,4,7,8,9,10-hexahydro-2H-pyrimido[1,2-a]azepine-6,6-dicarboxylate
CID 158518217

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid (CID 140506431) is 2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)C1(C(=O)O)CCCN1CC1CO1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LDLITCYTMGYDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-12(2,3)19-11(17)13(10(15)16)5-4-6-14(13)7-9-8-18-9/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140506431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).