Tert-butyl 2-(3-hydroxyprop-1-en-1-yl)pyrrolidine-1-carboxylate

C12H21NO3 — CID 14660987

IUPACtert-butyl 2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1/C=C/CO
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-8-4-6-10(13)7-5-9-14/h5,7,10,14H,4,6,8-9H2,1-3H3/b7-5+
InChIKeyGFDMXIPKRUOHDE-FNORWQNLSA-N
MW227.30 g/mol
LogP1.30
Rot. Bonds4

About Tert-butyl 2-(3-hydroxyprop-1-en-1-yl)pyrrolidine-1-carboxylate

Tert-butyl 2-(3-hydroxyprop-1-en-1-yl)pyrrolidine-1-carboxylate (PubChem CID 14660987) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 2-(3-hydroxyprop-1-en-1-yl)pyrrolidine-1-carboxylate
PubChem CID14660987
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1/C=C/CO
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-8-4-6-10(13)7-5-9-14/h5,7,10,14H,4,6,8-9H2,1-3H3/b7-5+
InChIKeyGFDMXIPKRUOHDE-FNORWQNLSA-N
XLogP1.30
TPSA49.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity268

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.30
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

(2E)-3-{1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}prop-2-enoic acid
CID 22500548
tert-butyl N-[(1R,4R)-4-hydroxycyclopent-2-en-1-yl]-N-prop-2-enylcarbamate
CID 10977532
tert-butyl (2S)-2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 11075145
(1r-cis)-Bis(1,1-dimethylethyl)-4-hydroxy-2-cyclopentenylimidodicarbonate
CID 11277964
tert-butyl (2S)-2-[(E)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 15201200
tert-butyl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 10399613
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038
propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162400393
tert-butyl N-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]-N-prop-2-enylcarbamate
CID 11096697
tert-butyl 2-[(E)-hex-1-enyl]pyrrolidine-1-carboxylate
CID 12013714
tert-butyl 2-[(E)-but-1-enyl]pyrrolidine-1-carboxylate
CID 131241143
tert-butyl (1S,5R)-3-(2-hydroxyethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 11821107

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-(3-hydroxyprop-1-en-1-yl)pyrrolidine-1-carboxylate?
The IUPAC name of Tert-butyl 2-(3-hydroxyprop-1-en-1-yl)pyrrolidine-1-carboxylate (CID 14660987) is tert-butyl 2-[(E)-3-hydroxyprop-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 2-(3-hydroxyprop-1-en-1-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for Tert-butyl 2-(3-hydroxyprop-1-en-1-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1/C=C/CO.
What is the InChIKey of Tert-butyl 2-(3-hydroxyprop-1-en-1-yl)pyrrolidine-1-carboxylate?
The InChIKey is GFDMXIPKRUOHDE-FNORWQNLSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-8-4-6-10(13)7-5-9-14/h5,7,10,14H,4,6,8-9H2,1-3H3/b7-5+.
What are the key properties of Tert-butyl 2-(3-hydroxyprop-1-en-1-yl)pyrrolidine-1-carboxylate?
Tert-butyl 2-(3-hydroxyprop-1-en-1-yl)pyrrolidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 2-(3-hydroxyprop-1-en-1-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 14660987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).