2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate

C12H21NO4 — CID 175823101

IUPAC2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate
SMILESCCCC(C)(C)OC(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C12H21NO4/c1-4-7-12(2,3)17-11(15)16-10(14)9-6-5-8-13-9/h9,13H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyXMVDCRUMALJAMR-VIFPVBQESA-N
MW243.30 g/mol
LogP2.00
Rot. Bonds4

About 2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate

2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 175823101) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate
PubChem CID175823101
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate
SMILESCCCC(C)(C)OC(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C12H21NO4/c1-4-7-12(2,3)17-11(15)16-10(14)9-6-5-8-13-9/h9,13H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyXMVDCRUMALJAMR-VIFPVBQESA-N
XLogP2.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
propanethioyl (2S)-pyrrolidine-2-carboxylate
CID 88795719
decanoyl (2S)-pyrrolidine-2-carboxylate
CID 89052284
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate
CID 139434827
1-pyrrolidin-2-ylbutan-1-one
CID 54066710
(2-methylpropan-2-yl)oxycarbonyl (2S)-piperazine-2-carboxylate
CID 138634649
3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate
CID 88771059
propyl piperidine-2-carboxylate
CID 43248024
heptyl pyrrolidine-2-carboxylate
CID 14777077
2-[(2-methylpropan-2-yl)oxy]ethyl (2S)-pyrrolidine-2-carboxylate
CID 103939547

Frequently Asked Questions

What is the IUPAC name of 2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of 2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate (CID 175823101) is 2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for 2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for 2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate is CCCC(C)(C)OC(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of 2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is XMVDCRUMALJAMR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-7-12(2,3)17-11(15)16-10(14)9-6-5-8-13-9/h9,13H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of 2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate?
2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yloxycarbonyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 175823101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).