benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate

C16H24N2O3 — CID 115006824

IUPACbenzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
SMILESNCC(O)C1CCCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O3/c17-11-15(19)14-9-5-2-6-10-18(14)16(20)21-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,19H,2,5-6,9-12,17H2
InChIKeyLFWHPDXWXODZNJ-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.89
Rot. Bonds4

About benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate

benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate (PubChem CID 115006824) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
PubChem CID115006824
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namebenzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
SMILESNCC(O)C1CCCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O3/c17-11-15(19)14-9-5-2-6-10-18(14)16(20)21-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,19H,2,5-6,9-12,17H2
InChIKeyLFWHPDXWXODZNJ-UHFFFAOYSA-N
XLogP1.89
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
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methyl 2-(2-amino-1-hydroxyethyl)piperidine-1-carboxylate
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benzyl 2-(trifluoromethyl)azepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate?
The IUPAC name of benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate (CID 115006824) is benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate.
What is the SMILES notation for benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate?
The canonical SMILES for benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate is NCC(O)C1CCCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate?
The InChIKey is LFWHPDXWXODZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c17-11-15(19)14-9-5-2-6-10-18(14)16(20)21-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,19H,2,5-6,9-12,17H2.
What are the key properties of benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate?
benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate is sourced from PubChem (CID 115006824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).