3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid

C11H18N2O2 — CID 79896700

IUPAC3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CN1CCC(N2CCCC2)C1
InChIInChI=1S/C11H18N2O2/c14-11(15)4-8-12-7-3-10(9-12)13-5-1-2-6-13/h4,8,10H,1-3,5-7,9H2,(H,14,15)
InChIKeyYKEZPBKIQPABGE-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.75
Rot. Bonds3

About 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid

3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid (PubChem CID 79896700) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid
PubChem CID79896700
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CN1CCC(N2CCCC2)C1
InChIInChI=1S/C11H18N2O2/c14-11(15)4-8-12-7-3-10(9-12)13-5-1-2-6-13/h4,8,10H,1-3,5-7,9H2,(H,14,15)
InChIKeyYKEZPBKIQPABGE-UHFFFAOYSA-N
XLogP0.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-Pyrrolidin-1-ylpyrrolidin-1-yl)but-2-enoic acid
CID 76986901
3-[Methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]prop-2-enoic acid
CID 79896357
3-[(1-Ethylpyrrolidin-2-yl)methyl-methylamino]prop-2-enoic acid
CID 79896445
3-[3-(Dimethylamino)pyrrolidin-1-yl]prop-2-enoic acid
CID 79896519
3-[3-(Diethylamino)pyrrolidin-1-yl]prop-2-enoic acid
CID 79896609
Methyl 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoate
CID 79896701
3-(3-Piperidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid
CID 79896788
3-(3-Aminopyrrolidin-1-yl)prop-2-enoic acid
CID 79896873
3-[2-[(Dimethylamino)methyl]pyrrolidin-1-yl]prop-2-enoic acid
CID 79896963
3-[Methyl(2-pyrrolidin-1-ylethyl)amino]prop-2-enoic acid
CID 79897053
(E)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-enoic acid
CID 81474868
(E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid
CID 131244079

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid (CID 79896700) is 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid is O=C(O)C=CN1CCC(N2CCCC2)C1.
What is the InChIKey of 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid?
The InChIKey is YKEZPBKIQPABGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c14-11(15)4-8-12-7-3-10(9-12)13-5-1-2-6-13/h4,8,10H,1-3,5-7,9H2,(H,14,15).
What are the key properties of 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid?
3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid has a molecular weight of 210.28 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 79896700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).