acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate

C11H19N3O3 — CID 87290176

IUPACacetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate
SMILES[H]/N=C(\N)CC1CCCN(C(=O)OC(C)=O)CC1
InChIInChI=1S/C11H19N3O3/c1-8(15)17-11(16)14-5-2-3-9(4-6-14)7-10(12)13/h9H,2-7H2,1H3,(H3,12,13)
InChIKeyBXPFXCSKFOLABZ-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.10
Rot. Bonds2

About acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate

acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate (PubChem CID 87290176) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate.

Molecular Properties

Compound Nameacetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate
PubChem CID87290176
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Nameacetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate
SMILES[H]/N=C(\N)CC1CCCN(C(=O)OC(C)=O)CC1
InChIInChI=1S/C11H19N3O3/c1-8(15)17-11(16)14-5-2-3-9(4-6-14)7-10(12)13/h9H,2-7H2,1H3,(H3,12,13)
InChIKeyBXPFXCSKFOLABZ-UHFFFAOYSA-N
XLogP1.10
TPSA96.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
CID 58257491
acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid
CID 67155673
2-(1-propan-2-ylpiperidin-4-yl)ethanimidamide
CID 130787512
4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate
CID 158672651
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291
methyl 4-(2-oxoethyl)azepane-1-carboxylate
CID 83908232
N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide
CID 139656045
2-(1-phosphanylpyrrolidin-3-yl)ethanimidamide
CID 59741621
N'-carbamimidoyl-4-ethylazepane-1-carboximidamide
CID 176546918
2-(1-cyclopentylpyrrolidin-3-yl)ethanimidamide
CID 131223529
ethyl 4-(4-propanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-2-ol
CID 145306139
ethyl 4-(4-ethanimidoylpiperidin-1-yl)azepane-1-carboxylate;propan-1-ol
CID 145306160

Frequently Asked Questions

What is the IUPAC name of acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate?
The IUPAC name of acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate (CID 87290176) is acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate.
What is the SMILES notation for acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate?
The canonical SMILES for acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate is [H]/N=C(\N)CC1CCCN(C(=O)OC(C)=O)CC1.
What is the InChIKey of acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate?
The InChIKey is BXPFXCSKFOLABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-8(15)17-11(16)14-5-2-3-9(4-6-14)7-10(12)13/h9H,2-7H2,1H3,(H3,12,13).
What are the key properties of acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate?
acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate is sourced from PubChem (CID 87290176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).