1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid

C12H20N2O5 — CID 103536430

IUPAC1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCOC1CN(C(=O)NCC2(C(=O)O)CC2)CC1OC
InChIInChI=1S/C12H20N2O5/c1-18-8-5-14(6-9(8)19-2)11(17)13-7-12(3-4-12)10(15)16/h8-9H,3-7H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyFJGDHBHFCRZXBS-UHFFFAOYSA-N
MW272.30 g/mol
LogP-0.09
Rot. Bonds5

About 1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 103536430) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID103536430
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESCOC1CN(C(=O)NCC2(C(=O)O)CC2)CC1OC
InChIInChI=1S/C12H20N2O5/c1-18-8-5-14(6-9(8)19-2)11(17)13-7-12(3-4-12)10(15)16/h8-9H,3-7H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyFJGDHBHFCRZXBS-UHFFFAOYSA-N
XLogP-0.09
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-Methoxyethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 55151011
1-(2-Butoxyethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166926
1-(1,4-Dioxan-2-ylmethylcarbamoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55229955
1-(2-Methoxyethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031883
1-(1,4-Dioxan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032614
1-(2-Methoxyethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145992
1-[2-(2-Methoxyethoxy)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147829
1-(1,4-Dioxan-2-ylmethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63149114
1-(1,4-Dioxan-2-ylmethylcarbamoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63149156
1-(2-Ethoxyethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63149190
1-[2-(2-Methoxyethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721319
2-[[(3-Hydroxypyrrolidine-1-carbonyl)amino]methyl]butanoic acid
CID 65222177

Frequently Asked Questions

What is the IUPAC name of 1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid (CID 103536430) is 1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid is COC1CN(C(=O)NCC2(C(=O)O)CC2)CC1OC.
What is the InChIKey of 1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is FJGDHBHFCRZXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-18-8-5-14(6-9(8)19-2)11(17)13-7-12(3-4-12)10(15)16/h8-9H,3-7H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of -0.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 103536430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).