3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid

C14H24N2O6 — CID 175882393

IUPAC3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)NCCC1CN(C(=O)O)CC1(C)C(=O)O
InChIInChI=1S/C14H24N2O6/c1-13(2,3)22-11(19)15-6-5-9-7-16(12(20)21)8-14(9,4)10(17)18/h9H,5-8H2,1-4H3,(H,15,19)(H,17,18)(H,20,21)
InChIKeyFHAMLGPFRAPJLZ-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.60
Rot. Bonds4

About 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid

3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid (PubChem CID 175882393) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid
PubChem CID175882393
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Name3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)NCCC1CN(C(=O)O)CC1(C)C(=O)O
InChIInChI=1S/C14H24N2O6/c1-13(2,3)22-11(19)15-6-5-9-7-16(12(20)21)8-14(9,4)10(17)18/h9H,5-8H2,1-4H3,(H,15,19)(H,17,18)(H,20,21)
InChIKeyFHAMLGPFRAPJLZ-UHFFFAOYSA-N
XLogP1.60
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 3-O-ethyl (3R,4S)-3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylate
CID 16753467
(3R,4R)-4-amino-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 175374024
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,3-dicarboxylic acid
CID 91079209
tert-butyl N-[2-(3,3-dimethylpiperidin-4-yl)ethyl]carbamate
CID 84805349
2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-dioxan-4-yl]acetic acid
CID 77340985
(2S,4R)-4-hydroxy-2-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-2-carboxylic acid
CID 68822623
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholine-4-carboxylic acid
CID 68684608
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175289352
tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-yl)ethyl]carbamate
CID 83985971
butanedioic acid;tert-butyl N-(2-piperidin-4-ylethyl)carbamate
CID 19020689
(3R,4S)-4-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 91362762
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid (CID 175882393) is 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid is CC(C)(C)OC(=O)NCCC1CN(C(=O)O)CC1(C)C(=O)O.
What is the InChIKey of 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is FHAMLGPFRAPJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O6/c1-13(2,3)22-11(19)15-6-5-9-7-16(12(20)21)8-14(9,4)10(17)18/h9H,5-8H2,1-4H3,(H,15,19)(H,17,18)(H,20,21).
What are the key properties of 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid?
3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 316.35 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 175882393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).