2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid

C13H23N3O3 — CID 79277227

IUPAC2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCC1CCCN(C)C1
InChIInChI=1S/C13H23N3O3/c1-3-6-16(10-12(17)18)13(19)14-8-11-5-4-7-15(2)9-11/h3,11H,1,4-10H2,2H3,(H,14,19)(H,17,18)
InChIKeyPSJVZIPEFYUUOR-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.61
Rot. Bonds6

About 2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid

2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid (PubChem CID 79277227) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
PubChem CID79277227
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCC1CCCN(C)C1
InChIInChI=1S/C13H23N3O3/c1-3-6-16(10-12(17)18)13(19)14-8-11-5-4-7-15(2)9-11/h3,11H,1,4-10H2,2H3,(H,14,19)(H,17,18)
InChIKeyPSJVZIPEFYUUOR-UHFFFAOYSA-N
XLogP0.61
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 79285118
2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 81040886
2-[carboxymethyl(cyclopentylmethylcarbamoyl)amino]acetic acid
CID 55246133
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)-prop-2-enylamino]acetic acid
CID 79277475
2-[[4-(acetamidomethyl)piperidine-1-carbonyl]-prop-2-enylamino]acetic acid
CID 102736756
2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]-prop-2-enylamino]acetic acid
CID 79286176
2-[carboxymethyl-[(1-methylpiperidin-3-yl)carbamoyl]amino]acetic acid
CID 63645788
2-[1-[(1-methylpiperidin-3-yl)methylcarbamoyl]piperidin-4-yl]acetic acid
CID 79612545
2-[piperidin-1-ylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 83019737
3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid
CID 115164613
1-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 55035175
2-[(3R)-1-methylpiperidin-3-yl]acetic acid
CID 67245614

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid (CID 79277227) is 2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)NCC1CCCN(C)C1.
What is the InChIKey of 2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is PSJVZIPEFYUUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-3-6-16(10-12(17)18)13(19)14-8-11-5-4-7-15(2)9-11/h3,11H,1,4-10H2,2H3,(H,14,19)(H,17,18).
What are the key properties of 2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid?
2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 269.34 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpiperidin-3-yl)methylcarbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).