(2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C14H25NO4 — CID 123588161

IUPAC(2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CC(C)(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-7-14(10(16)17)8-13(5,6)9-15(14)11(18)19-12(2,3)4/h7-9H2,1-6H3,(H,16,17)/t14-/m0/s1
InChIKeyJGUNFXIVJJTIRV-AWEZNQCLSA-N
MW271.36 g/mol
LogP2.89
Rot. Bonds2

About (2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 123588161) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID123588161
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CC(C)(C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-7-14(10(16)17)8-13(5,6)9-15(14)11(18)19-12(2,3)4/h7-9H2,1-6H3,(H,16,17)/t14-/m0/s1
InChIKeyJGUNFXIVJJTIRV-AWEZNQCLSA-N
XLogP2.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

ditert-butyl 4,4,6,6-tetramethyldiazepane-1,2-dicarboxylate
CID 143288061
tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 178200336
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid
CID 126961989
tert-butyl 4,4-difluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 118992770
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
tert-butyl 2,2-diethyl-5,5-dimethylpiperazine-1-carboxylate
CID 90013842
5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 165453928
2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 131631787
(2S)-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 125448977
4-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324599
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-prop-2-ynylpiperidine-2-carboxylic acid
CID 164629562
2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperazine-2-carboxylic acid
CID 90762299

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 123588161) is (2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)CC(C)(C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JGUNFXIVJJTIRV-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H25NO4/c1-7-14(10(16)17)8-13(5,6)9-15(14)11(18)19-12(2,3)4/h7-9H2,1-6H3,(H,16,17)/t14-/m0/s1.
What are the key properties of (2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123588161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).