tert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone

C21H27NO4 — CID 144985214

IUPACtert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone
SMILESCC(C)(C)OC=O.O=C(c1ccc(CCO)cc1)c1ccc2n1CCC2
InChIInChI=1S/C16H17NO2.C5H10O2/c18-11-9-12-3-5-13(6-4-12)16(19)15-8-7-14-2-1-10-17(14)15;1-5(2,3)7-4-6/h3-8,18H,1-2,9-11H2;4H,1-3H3
InChIKeyHWBTUSPXGSVNMA-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.16
Rot. Bonds5

About tert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone

tert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone (PubChem CID 144985214) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone.

Molecular Properties

Compound Nametert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone
PubChem CID144985214
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Nametert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone
SMILESCC(C)(C)OC=O.O=C(c1ccc(CCO)cc1)c1ccc2n1CCC2
InChIInChI=1S/C16H17NO2.C5H10O2/c18-11-9-12-3-5-13(6-4-12)16(19)15-8-7-14-2-1-10-17(14)15;1-5(2,3)7-4-6/h3-8,18H,1-2,9-11H2;4H,1-3H3
InChIKeyHWBTUSPXGSVNMA-UHFFFAOYSA-N
XLogP3.16
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyethyl)benzoic acid
CID 506062
tert-butyl 4-(4-propylbenzoyl)piperazine-1-carboxylate
CID 52755296
tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate
CID 99853020
tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine
CID 174927711
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
bis[4-(2-pyrrolidin-1-ylethyl)phenyl]methanone
CID 57106697
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
4-[(2-methylpropan-2-yl)oxymethyl]benzoic acid
CID 4694749
tert-butyl 4-aminopiperidine-1-carboxylate;2-phenylethanol
CID 142239984
tert-butyl (E)-3-[4-(2-hydroxyethyl)phenoxy]prop-2-enoate
CID 46841629
tert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate
CID 67266646
tert-butyl 2-[4-(2-hydroxyethyl)phenoxy]-2-methylpropanoate
CID 24754221

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone?
The IUPAC name of tert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone (CID 144985214) is tert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone.
What is the SMILES notation for tert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone?
The canonical SMILES for tert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone is CC(C)(C)OC=O.O=C(c1ccc(CCO)cc1)c1ccc2n1CCC2.
What is the InChIKey of tert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone?
The InChIKey is HWBTUSPXGSVNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2.C5H10O2/c18-11-9-12-3-5-13(6-4-12)16(19)15-8-7-14-2-1-10-17(14)15;1-5(2,3)7-4-6/h3-8,18H,1-2,9-11H2;4H,1-3H3.
What are the key properties of tert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone?
tert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone has a molecular weight of 357.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;6,7-dihydro-5H-pyrrolizin-3-yl-[4-(2-hydroxyethyl)phenyl]methanone is sourced from PubChem (CID 144985214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).