benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal

C16H23NO4 — CID 174724586

IUPACbenzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal
SMILESCC(C)(C=O)C1(O)CCNC1.O=COCc1ccccc1
InChIInChI=1S/C8H15NO2.C8H8O2/c1-7(2,6-10)8(11)3-4-9-5-8;9-7-10-6-8-4-2-1-3-5-8/h6,9,11H,3-5H2,1-2H3;1-5,7H,6H2
InChIKeyZIGWZSTWSUGCLN-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.30
Rot. Bonds5

About benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal

benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal (PubChem CID 174724586) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal.

Molecular Properties

Compound Namebenzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal
PubChem CID174724586
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namebenzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal
SMILESCC(C)(C=O)C1(O)CCNC1.O=COCc1ccccc1
InChIInChI=1S/C8H15NO2.C8H8O2/c1-7(2,6-10)8(11)3-4-9-5-8;9-7-10-6-8-4-2-1-3-5-8/h6,9,11H,3-5H2,1-2H3;1-5,7H,6H2
InChIKeyZIGWZSTWSUGCLN-UHFFFAOYSA-N
XLogP1.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl formate;2-methylazetidine
CID 159394402
benzyl formate;tert-butyl N-(4-hydroxypyrrolidin-3-yl)carbamate
CID 158392028
benzyl formate;4-(2-butylsulfanylphenyl)piperidin-4-ol
CID 159922003
benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 174724044
benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine
CID 174927682
benzyl formate;(6S)-6-methylpiperazin-2-one
CID 174951053
benzyl formate;piperazine-1-carbothioamide
CID 157433611
(4-benzylpiperidin-4-yl)methanol;tert-butyl formate
CID 174826252
benzyl 3-ethylpyrrolidine-3-carboxylate
CID 63145292
benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate
CID 174927688
benzyl formate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 174582130
benzyl formate;piperidin-3-ylhydrazine
CID 174774253

Frequently Asked Questions

What is the IUPAC name of benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal?
The IUPAC name of benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal (CID 174724586) is benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal.
What is the SMILES notation for benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal?
The canonical SMILES for benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal is CC(C)(C=O)C1(O)CCNC1.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal?
The InChIKey is ZIGWZSTWSUGCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C8H8O2/c1-7(2,6-10)8(11)3-4-9-5-8;9-7-10-6-8-4-2-1-3-5-8/h6,9,11H,3-5H2,1-2H3;1-5,7H,6H2.
What are the key properties of benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal?
benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal has a molecular weight of 293.36 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;2-(3-hydroxypyrrolidin-3-yl)-2-methylpropanal is sourced from PubChem (CID 174724586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).