tert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate

C10H17NO3 — CID 15136239

IUPACtert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CO)C1
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h4,12H,5-7H2,1-3H3
InChIKeyCBAIXISQPHQSCP-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.16
Rot. Bonds1

About tert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 15136239) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID15136239
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CO)C1
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h4,12H,5-7H2,1-3H3
InChIKeyCBAIXISQPHQSCP-UHFFFAOYSA-N
XLogP1.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.16
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 N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate
CID 71489495
tert-butyl 2-hydroxy-3-methyl-5-oxo-2H-pyrrole-1-carboxylate
CID 129986891
3-(Hydroxymethyl)-2,5-dihydropyrrole-1-carboxylic acid
CID 18462952
(1-Boc-1,2,5,6-tetrahydropyridin-3-YL)methanol
CID 22258851
(Z)-tert-butyl 3-(2-hydroxyethylidene)pyrrolidine-1-carboxylate
CID 59913119
Tert-butyl 2-hydroxy-2,5-dihydropyrrole-1-carboxylate
CID 68465202
Tert-butyl 4-(hydroxymethyl)-2-methyl-2,5-dihydropyrrole-1-carboxylate
CID 70973845
CID 72594606
CID 72594606
Tert-butyl allyl(3-hydroxypropyl)carbamate
CID 86195236
Allyl-(1-hydroxyallyl)-carbamic acid tert-butyl ester
CID 86665671
tert-butyl N-[(Z)-4-hydroxy-3-methylbut-2-enyl]-N-methylcarbamate
CID 90058826
tert-butyl N-[(Z)-4-hydroxy-2-methylbut-2-enyl]-N-methylcarbamate
CID 90058830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate (CID 15136239) is tert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CO)C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is CBAIXISQPHQSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h4,12H,5-7H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 15136239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).