tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C12H21NO3 — CID 131416610

IUPACtert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESC/C=C1/CC(CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO3/c1-5-9-6-10(8-14)13(7-9)11(15)16-12(2,3)4/h5,10,14H,6-8H2,1-4H3/b9-5-
InChIKeyKFYPEFLIVZDNNG-UITAMQMPSA-N
MW227.30 g/mol
LogP1.93
Rot. Bonds1

About tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 131416610) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID131416610
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESC/C=C1/CC(CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO3/c1-5-9-6-10(8-14)13(7-9)11(15)16-12(2,3)4/h5,10,14H,6-8H2,1-4H3/b9-5-
InChIKeyKFYPEFLIVZDNNG-UITAMQMPSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.93
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

tert-butyl (2R)-2-(hydroxymethyl)-4-oxopyrrolidine-1-carboxylate
CID 22848098
tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate
CID 158301107
1-O-tert-butyl 2-O-methyl (2S,4Z)-4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 90247590
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl 2-(hydroxymethyl)-4-prop-2-enoylpiperazine-1-carboxylate
CID 175251885
tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 69333213
tert-butyl (2S)-2-(2-methylpropyl)-4-oxopyrrolidine-1-carboxylate
CID 24813169
tert-butyl 7-cyano-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130405946
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 131416610) is tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate is C/C=C1/CC(CO)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is KFYPEFLIVZDNNG-UITAMQMPSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-9-6-10(8-14)13(7-9)11(15)16-12(2,3)4/h5,10,14H,6-8H2,1-4H3/b9-5-.
What are the key properties of tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4Z)-4-ethylidene-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 131416610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).