tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate

C12H23NO4 — CID 66563815

IUPACtert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCCO)C1
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(15)13-5-4-10(8-13)9-16-7-6-14/h10,14H,4-9H2,1-3H3
InChIKeyWLNJPQSJIZXVES-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.25
Rot. Bonds4

About tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 66563815) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID66563815
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COCCO)C1
InChIInChI=1S/C12H23NO4/c1-12(2,3)17-11(15)13-5-4-10(8-13)9-16-7-6-14/h10,14H,4-9H2,1-3H3
InChIKeyWLNJPQSJIZXVES-UHFFFAOYSA-N
XLogP1.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 3-(methoxymethyl)pyrrolidine-1-carboxylate;ethane;formic acid
CID 144976953
tert-butyl 3-[(3-methoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate
CID 83211000
tert-butyl (3R)-3-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
CID 122487536
tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 22184663
tert-butyl 4-(3,3,3-trifluoropropoxymethyl)piperidine-1-carboxylate
CID 118481409
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl 3-[2-methyl-2-(methylamino)propyl]pyrrolidine-1-carboxylate
CID 84708892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate (CID 66563815) is tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COCCO)C1.
What is the InChIKey of tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is WLNJPQSJIZXVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-12(2,3)17-11(15)13-5-4-10(8-13)9-16-7-6-14/h10,14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66563815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).