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

C13H21NO5 — CID 87543158

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@]1(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)/t9?,13-/m0/s1
InChIKeyLDLITCYTMGYDKT-NCWAPJAISA-N
MW271.31 g/mol
LogP0.65
Rot. Bonds4

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

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 87543158) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID87543158
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@]1(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)/t9?,13-/m0/s1
InChIKeyLDLITCYTMGYDKT-NCWAPJAISA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid (CID 87543158) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)[C@@]1(C(=O)O)CCCN1CC1CO1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is LDLITCYTMGYDKT-NCWAPJAISA-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)/t9?,13-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid?
(2S)-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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87543158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).