2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid

C12H20N2O7 — CID 103536379

IUPAC2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid
SMILESCOC1CN(C(=O)NC(CCC(=O)O)C(=O)O)CC1OC
InChIInChI=1S/C12H20N2O7/c1-20-8-5-14(6-9(8)21-2)12(19)13-7(11(17)18)3-4-10(15)16/h7-9H,3-6H2,1-2H3,(H,13,19)(H,15,16)(H,17,18)
InChIKeyPRGHILPBPDUFOH-UHFFFAOYSA-N
MW304.30 g/mol
LogP-0.64
Rot. Bonds7

About 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid

2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid (PubChem CID 103536379) has the molecular formula C12H20N2O7 and a molecular weight of 304.30 g/mol. Its IUPAC name is 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid
PubChem CID103536379
Molecular FormulaC12H20N2O7
Molecular Weight304.30 g/mol
Exact Mass304.13
IUPAC Name2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid
SMILESCOC1CN(C(=O)NC(CCC(=O)O)C(=O)O)CC1OC
InChIInChI=1S/C12H20N2O7/c1-20-8-5-14(6-9(8)21-2)12(19)13-7(11(17)18)3-4-10(15)16/h7-9H,3-6H2,1-2H3,(H,13,19)(H,15,16)(H,17,18)
InChIKeyPRGHILPBPDUFOH-UHFFFAOYSA-N
XLogP-0.64
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanoic acid
CID 103536440
(2R)-2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanoic acid
CID 107567836
2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 114538855
(2S)-2-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]pentanedioic acid
CID 63979418
4-hydroxy-2-[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 102962820
4-methoxy-2-[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 102962656
(2R)-2-acetamidopentanedioic acid
CID 161394708
2-[(3,4-dimethylpiperazine-1-carbonyl)amino]pentanedioic acid
CID 63605099
2-[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]hexanoic acid
CID 102962543
4-[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 102962668
2-[(2-methoxycyclopentyl)carbamoylamino]pentanedioic acid
CID 62088265
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]pentanedioic acid
CID 81115043

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid?
The IUPAC name of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid (CID 103536379) is 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid is COC1CN(C(=O)NC(CCC(=O)O)C(=O)O)CC1OC.
What is the InChIKey of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid?
The InChIKey is PRGHILPBPDUFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O7/c1-20-8-5-14(6-9(8)21-2)12(19)13-7(11(17)18)3-4-10(15)16/h7-9H,3-6H2,1-2H3,(H,13,19)(H,15,16)(H,17,18).
What are the key properties of 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid?
2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid has a molecular weight of 304.30 g/mol, XLogP of -0.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]pentanedioic acid is sourced from PubChem (CID 103536379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).