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

C12H22N2O4 — CID 122505076

IUPAC(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCN(C[C@H]1CCN(C(=O)O)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)13(4)7-9-5-6-14(8-9)10(15)16/h9H,5-8H2,1-4H3,(H,15,16)/t9-/m1/s1
InChIKeyBMYXYLAFZJDKAU-SECBINFHSA-N
MW258.32 g/mol
LogP1.85
Rot. Bonds2

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

(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 122505076) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is (3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID122505076
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCN(C[C@H]1CCN(C(=O)O)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)13(4)7-9-5-6-14(8-9)10(15)16/h9H,5-8H2,1-4H3,(H,15,16)/t9-/m1/s1
InChIKeyBMYXYLAFZJDKAU-SECBINFHSA-N
XLogP1.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 66566264
tert-butyl N-[[(3R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 96553688
tert-butyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566198
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517
tert-butyl N-[[1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 66566270
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
tert-butyl 3-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66563919
2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]morpholine-4-carboxylic acid
CID 175467976
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
tert-butyl N-[(1-hexa-2,4-dienoylpiperidin-4-yl)methyl]-N-methylcarbamate
CID 72686712
tert-butyl N-[[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-3-yl]methyl]-N-methylcarbamate
CID 60587549

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid (CID 122505076) is (3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid is CN(C[C@H]1CCN(C(=O)O)C1)C(=O)OC(C)(C)C.
What is the InChIKey of (3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is BMYXYLAFZJDKAU-SECBINFHSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-12(2,3)18-11(17)13(4)7-9-5-6-14(8-9)10(15)16/h9H,5-8H2,1-4H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid?
(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 122505076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).