prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate

C9H15NO3 — CID 165416751

IUPACprop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@H](CO)C1
InChIInChI=1S/C9H15NO3/c1-2-5-13-9(12)10-4-3-8(6-10)7-11/h2,8,11H,1,3-7H2/t8-/m0/s1
InChIKeyHBBBSERXCHPSIT-QMMMGPOBSA-N
MW185.22 g/mol
LogP0.62
Rot. Bonds3

About prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate

prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 165416751) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID165416751
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameprop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC[C@H](CO)C1
InChIInChI=1S/C9H15NO3/c1-2-5-13-9(12)10-4-3-8(6-10)7-11/h2,8,11H,1,3-7H2/t8-/m0/s1
InChIKeyHBBBSERXCHPSIT-QMMMGPOBSA-N
XLogP0.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxyethyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 112629389
prop-2-enyl 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 112627490
prop-2-enyl 4-iodopiperidine-1-carboxylate
CID 130407658
prop-2-enyl 2-(hydroxymethyl)morpholine-4-carboxylate
CID 81209419
(3R)-3-(hydroxymethyl)-N-methoxypyrrolidine-1-carboxamide
CID 130668438
prop-2-enyl 3-[(2-bromoacetyl)amino]pyrrolidine-1-carboxylate
CID 67597256
3-[(3R,4S)-3-hydroxy-1-prop-2-enoxycarbonylpiperidin-4-yl]propanoic acid
CID 66870234
prop-2-enyl (3R,4S)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 11011830
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one
CID 114799302
butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
methyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 20598102

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 165416751) is prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1CC[C@H](CO)C1.
What is the InChIKey of prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is HBBBSERXCHPSIT-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-5-13-9(12)10-4-3-8(6-10)7-11/h2,8,11H,1,3-7H2/t8-/m0/s1.
What are the key properties of prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate?
prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 165416751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).