prop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate

C12H21NO3 — CID 137383412

IUPACprop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate
SMILESC=CCOC(=O)[C@H](C)[C@@H](O)C1CCCN1C
InChIInChI=1S/C12H21NO3/c1-4-8-16-12(15)9(2)11(14)10-6-5-7-13(10)3/h4,9-11,14H,1,5-8H2,2-3H3/t9-,10?,11-/m1/s1
InChIKeyBVUBRIXZNGQTQQ-GLYLRITDSA-N
MW227.30 g/mol
LogP0.81
Rot. Bonds5

About prop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate

prop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate (PubChem CID 137383412) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is prop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate
PubChem CID137383412
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameprop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate
SMILESC=CCOC(=O)[C@H](C)[C@@H](O)C1CCCN1C
InChIInChI=1S/C12H21NO3/c1-4-8-16-12(15)9(2)11(14)10-6-5-7-13(10)3/h4,9-11,14H,1,5-8H2,2-3H3/t9-,10?,11-/m1/s1
InChIKeyBVUBRIXZNGQTQQ-GLYLRITDSA-N
XLogP0.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1-methylpyrrolidin-2-yl)ethyl prop-2-enoate
CID 175306856
(1R)-1-[(2R)-1-methylpyrrolidin-2-yl]ethanol
CID 155904197
prop-2-enyl 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 112627490
(2S)-2-[(2R)-but-3-en-2-yl]-1-methylpiperidine
CID 102326183
prop-2-enyl 4-(1-hydroxyethyl)piperazine-1-carboxylate
CID 70468827
(1S)-1-(1-methylpyrrolidin-2-yl)ethanamine
CID 59120846
(1S)-1-[(2R)-1-methylpyrrolidin-2-yl]propan-1-ol;(1R)-1-[(2S)-1-methylpyrrolidin-2-yl]propan-1-ol
CID 165045426
prop-2-enyl 2-aminopropanoate
CID 91515395
1-methyl-2-penta-3,4-dien-2-ylpyrrolidine
CID 130241849
(2R)-2-[(1R)-1-(diiodomethoxy)prop-2-enyl]-1-methylpyrrolidine
CID 167139875
ethane;methane;tetrakis([(2S)-1-methylpyrrolidin-2-yl]methanediol);tetrakis([(2R)-1-methylpyrrolidin-2-yl]methanediol)
CID 159344358
3-methoxy-N-(2-methoxyethyl)-2-methyl-3-(1-methylpyrrolidin-2-yl)propanamide
CID 144871200

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate?
The IUPAC name of prop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate (CID 137383412) is prop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate.
What is the SMILES notation for prop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate?
The canonical SMILES for prop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate is C=CCOC(=O)[C@H](C)[C@@H](O)C1CCCN1C.
What is the InChIKey of prop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate?
The InChIKey is BVUBRIXZNGQTQQ-GLYLRITDSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-8-16-12(15)9(2)11(14)10-6-5-7-13(10)3/h4,9-11,14H,1,5-8H2,2-3H3/t9-,10?,11-/m1/s1.
What are the key properties of prop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate?
prop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate has a molecular weight of 227.30 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,3R)-3-hydroxy-2-methyl-3-(1-methylpyrrolidin-2-yl)propanoate is sourced from PubChem (CID 137383412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).