1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid

C12H21N3O4 — CID 55030907

IUPAC1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)N2CCC(CN)C2)C1
InChIInChI=1S/C12H21N3O4/c1-19-9-4-10(11(16)17)15(7-9)12(18)14-3-2-8(5-13)6-14/h8-10H,2-7,13H2,1H3,(H,16,17)
InChIKeyZQQDUIKFGPXPTN-UHFFFAOYSA-N
MW271.32 g/mol
LogP-0.44
Rot. Bonds3

About 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 55030907) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID55030907
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)N2CCC(CN)C2)C1
InChIInChI=1S/C12H21N3O4/c1-19-9-4-10(11(16)17)15(7-9)12(18)14-3-2-8(5-13)6-14/h8-10H,2-7,13H2,1H3,(H,16,17)
InChIKeyZQQDUIKFGPXPTN-UHFFFAOYSA-N
XLogP-0.44
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 55260941
4-methoxy-1-(piperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61180946
1-(4-ethylpiperazine-1-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 61191791
1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 55149436
4-ethyl-1-(3-methoxypiperidine-1-carbonyl)piperidine-2-carboxylic acid
CID 102963044
1-[2-(dimethylamino)ethyl-methylcarbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 63700451
4-methoxy-1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61206593
1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid
CID 107438597
1-(3-cyclobutylpropanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 120534374
4-methoxy-1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 61170397
1-[(2S)-2-aminopentanoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 107569128
3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 55030907) is 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)N2CCC(CN)C2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is ZQQDUIKFGPXPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-19-9-4-10(11(16)17)15(7-9)12(18)14-3-2-8(5-13)6-14/h8-10H,2-7,13H2,1H3,(H,16,17).
What are the key properties of 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 55030907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).