methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate

C12H21NO3 — CID 103942816

IUPACmethyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(C(C)O)C1
InChIInChI=1S/C12H21NO3/c1-9(12(15)16-3)4-6-13-7-5-11(8-13)10(2)14/h4,10-11,14H,5-8H2,1-3H3
InChIKeySQFOHTBLXBECJQ-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.81
Rot. Bonds4

About methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate

methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate (PubChem CID 103942816) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
PubChem CID103942816
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1CCC(C(C)O)C1
InChIInChI=1S/C12H21NO3/c1-9(12(15)16-3)4-6-13-7-5-11(8-13)10(2)14/h4,10-11,14H,5-8H2,1-3H3
InChIKeySQFOHTBLXBECJQ-UHFFFAOYSA-N
XLogP0.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-enoic acid
CID 103942814
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)-2-methylbut-2-enoate
CID 106670121
1-[1-(2,2-dimethoxyethyl)pyrrolidin-3-yl]ethanol
CID 112626536
methyl 4-(3,5-dimethylpiperidin-1-yl)-2-methylbut-2-enoate
CID 77074603
methyl 4-(1-cyclopropylpropan-2-ylamino)-2-methylbut-2-enoate
CID 103251180
methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylbut-2-enoate
CID 77074412
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-methoxypropan-2-ol
CID 112627641
methyl 3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-phenylpropanoate
CID 115965519
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 112628478
N-(1-ethylpiperidin-4-yl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 110019949
N-cycloheptyl-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]acetamide
CID 112628204
methyl 4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbut-2-enoate
CID 103728883

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate (CID 103942816) is methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate is COC(=O)C(C)=CCN1CCC(C(C)O)C1.
What is the InChIKey of methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate?
The InChIKey is SQFOHTBLXBECJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(12(15)16-3)4-6-13-7-5-11(8-13)10(2)14/h4,10-11,14H,5-8H2,1-3H3.
What are the key properties of methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate?
methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate has a molecular weight of 227.30 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-methylbut-2-enoate is sourced from PubChem (CID 103942816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).