4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C11H19NO4 — CID 45073885

IUPAC4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CC1C(=O)O
InChIInChI=1S/C11H19NO4/c1-7-5-12(6-8(7)9(13)14)10(15)16-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyIPLCSDCAWNDONJ-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.57
Rot. Bonds1

About 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 45073885) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID45073885
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)OC(C)(C)C)CC1C(=O)O
InChIInChI=1S/C11H19NO4/c1-7-5-12(6-8(7)9(13)14)10(15)16-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyIPLCSDCAWNDONJ-UHFFFAOYSA-N
XLogP1.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 1512491
(3S)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
CID 1512492
1-((Tert-butoxy)carbonyl)pyrrolidine-3-carboxylic acid
CID 2760529
1-Tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylate
CID 4572775
Ethyl 1-Boc-3-pyrrolidinecarboxylate
CID 4192972
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-4-(ethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 11437663
1-[(Tert-butoxy)carbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 23079912
Boc-(+-)-trans-4-methyl-pyrrolidine-3-carboxylic acid
CID 46941569
1-[(Tert-butoxy)carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 47003601
1-((Tert-butoxy)carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 53255455
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54593281
rac-(3R,4R)-1-((tert-butoxy)carbonyl)pyrrolidine-3,4-dicarboxylic acid
CID 57723132

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 45073885) is 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC1CN(C(=O)OC(C)(C)C)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is IPLCSDCAWNDONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-7-5-12(6-8(7)9(13)14)10(15)16-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 229.28 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 45073885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).