2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid

C12H18N2O5 — CID 79277475

IUPAC2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C12H18N2O5/c1-3-6-13(8-10(15)16)12(18)14-7-4-5-9(14)11(17)19-2/h3,9H,1,4-8H2,2H3,(H,15,16)
InChIKeyIPIBVMMGNSWSKK-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.32
Rot. Bonds5

About 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid

2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid (PubChem CID 79277475) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid
PubChem CID79277475
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C12H18N2O5/c1-3-6-13(8-10(15)16)12(18)14-7-4-5-9(14)11(17)19-2/h3,9H,1,4-8H2,2H3,(H,15,16)
InChIKeyIPIBVMMGNSWSKK-UHFFFAOYSA-N
XLogP0.32
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]-prop-2-enylamino]acetic acid
CID 79285121
2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-(2-methoxyethyl)amino]acetic acid
CID 79270281
2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79277227
2-[(2-ethoxycarbonylpyrrolidine-1-carbonyl)-prop-2-ynylamino]acetic acid
CID 79284149
(E)-4-(2-methoxycarbonylpyrrolidin-1-yl)-4-oxobut-2-enoic acid
CID 60953999
2-[[4-(dimethylamino)piperidine-1-carbonyl]-prop-2-enylamino]acetic acid
CID 79275611
2-[[4-(acetamidomethyl)piperidine-1-carbonyl]-prop-2-enylamino]acetic acid
CID 102736756
2-[piperidin-1-ylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 83019737
2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276797
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
1-(2-methoxycarbonylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61199018
2-[(2-carbamoylpiperidine-1-carbonyl)-(carboxymethyl)amino]acetic acid
CID 63645478

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid (CID 79277475) is 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)N1CCCC1C(=O)OC.
What is the InChIKey of 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid?
The InChIKey is IPIBVMMGNSWSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-3-6-13(8-10(15)16)12(18)14-7-4-5-9(14)11(17)19-2/h3,9H,1,4-8H2,2H3,(H,15,16).
What are the key properties of 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid?
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid has a molecular weight of 270.28 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).