benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C23H29NO5 — CID 123642606

IUPACbenzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)C1C2C=CC(O2)C1C(=O)C1CCCN(CCO)CC1
InChIInChI=1S/C23H29NO5/c25-14-13-24-11-4-7-17(10-12-24)22(26)20-18-8-9-19(29-18)21(20)23(27)28-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,17-21,25H,4,7,10-15H2
InChIKeyUJZINVAUGRMZNU-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.96
Rot. Bonds7

About benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 123642606) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID123642606
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Namebenzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCc1ccccc1)C1C2C=CC(O2)C1C(=O)C1CCCN(CCO)CC1
InChIInChI=1S/C23H29NO5/c25-14-13-24-11-4-7-17(10-12-24)22(26)20-18-8-9-19(29-18)21(20)23(27)28-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,17-21,25H,4,7,10-15H2
InChIKeyUJZINVAUGRMZNU-UHFFFAOYSA-N
XLogP1.96
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

dibenzyl 7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 23520450
(1S,2R,3S,4R)-3-phenylmethoxycarbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11288818
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
benzyl 1-(3,3-diphenylpropyl)piperidine-4-carboxylate
CID 25223025
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 3-(azetidin-1-yl)propanoate
CID 156875495
benzyl (6R)-8-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-6-methylspiro[2.5]octane-7-carboxylate
CID 145041235
benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate
CID 142003970
[4-(2-hydroxyethyl)piperazin-1-yl]-[(1S,4R)-3-(1-phenylmethoxyethenyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone
CID 142603519
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl N-cyclopropyl-N-[1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566520
benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566464

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 123642606) is benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCc1ccccc1)C1C2C=CC(O2)C1C(=O)C1CCCN(CCO)CC1.
What is the InChIKey of benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is UJZINVAUGRMZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c25-14-13-24-11-4-7-17(10-12-24)22(26)20-18-8-9-19(29-18)21(20)23(27)28-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,17-21,25H,4,7,10-15H2.
What are the key properties of benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?
benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-(2-hydroxyethyl)azepane-4-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 123642606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).