5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid

C20H30N2O4 — CID 175916102

IUPAC5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)c1cccc(CNCN2C(CC(C)(C)C)CCC2C(=O)O)c1
InChIInChI=1S/C20H30N2O4/c1-20(2,3)11-16-8-9-17(18(23)24)22(16)13-21-12-14-6-5-7-15(10-14)19(25)26-4/h5-7,10,16-17,21H,8-9,11-13H2,1-4H3,(H,23,24)
InChIKeyFQKMGULPPPZFIT-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.87
Rot. Bonds7

About 5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid

5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 175916102) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid
PubChem CID175916102
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)c1cccc(CNCN2C(CC(C)(C)C)CCC2C(=O)O)c1
InChIInChI=1S/C20H30N2O4/c1-20(2,3)11-16-8-9-17(18(23)24)22(16)13-21-12-14-6-5-7-15(10-14)19(25)26-4/h5-7,10,16-17,21H,8-9,11-13H2,1-4H3,(H,23,24)
InChIKeyFQKMGULPPPZFIT-UHFFFAOYSA-N
XLogP2.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

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methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]benzoate;hydrochloride
CID 120842629
methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
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3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]benzoic acid
CID 61160544
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119990768
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
3-[(3-methoxycarbonylphenyl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 146487208
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
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methyl 3-[(4-fluoroanilino)methyl]benzoate
CID 86720703
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 115301822

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid (CID 175916102) is 5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid is COC(=O)c1cccc(CNCN2C(CC(C)(C)C)CCC2C(=O)O)c1.
What is the InChIKey of 5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FQKMGULPPPZFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-20(2,3)11-16-8-9-17(18(23)24)22(16)13-21-12-14-6-5-7-15(10-14)19(25)26-4/h5-7,10,16-17,21H,8-9,11-13H2,1-4H3,(H,23,24).
What are the key properties of 5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid?
5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 362.47 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-1-[[(3-methoxycarbonylphenyl)methylamino]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175916102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).