butyl 4-carbamimidoylpiperidine-1-carboxylate

C11H21N3O2 — CID 57232274

IUPACbutyl 4-carbamimidoylpiperidine-1-carboxylate
SMILES[H]/N=C(\N)C1CCN(C(=O)OCCCC)CC1
InChIInChI=1S/C11H21N3O2/c1-2-3-8-16-11(15)14-6-4-9(5-7-14)10(12)13/h9H,2-8H2,1H3,(H3,12,13)
InChIKeyCBWXKMPURXOOBV-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.57
Rot. Bonds4

About butyl 4-carbamimidoylpiperidine-1-carboxylate

butyl 4-carbamimidoylpiperidine-1-carboxylate (PubChem CID 57232274) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is butyl 4-carbamimidoylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-carbamimidoylpiperidine-1-carboxylate
PubChem CID57232274
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Namebutyl 4-carbamimidoylpiperidine-1-carboxylate
SMILES[H]/N=C(\N)C1CCN(C(=O)OCCCC)CC1
InChIInChI=1S/C11H21N3O2/c1-2-3-8-16-11(15)14-6-4-9(5-7-14)10(12)13/h9H,2-8H2,1H3,(H3,12,13)
InChIKeyCBWXKMPURXOOBV-UHFFFAOYSA-N
XLogP1.57
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

butyl aziridine-1-carboxylate
CID 12641
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 151751894
butyl 4-[(1-hydroxycyclopropyl)methyl]piperidine-1-carboxylate
CID 70848394
butyl 5-methyl-1,4-diazepane-1-carboxylate
CID 82241789
butyl 4-(3-iodopropyl)piperidine-1-carboxylate
CID 151178027
butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 70848391
butyl 1-acetylpiperidine-4-carboxylate
CID 112724765
butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate
CID 108558979
butyl 4-(2,2-dimethylpropanoylamino)piperidine-1-carboxylate
CID 108563148
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
butyl 3-(ethylamino)pyrrolidine-1-carboxylate
CID 69158445

Frequently Asked Questions

What is the IUPAC name of butyl 4-carbamimidoylpiperidine-1-carboxylate?
The IUPAC name of butyl 4-carbamimidoylpiperidine-1-carboxylate (CID 57232274) is butyl 4-carbamimidoylpiperidine-1-carboxylate.
What is the SMILES notation for butyl 4-carbamimidoylpiperidine-1-carboxylate?
The canonical SMILES for butyl 4-carbamimidoylpiperidine-1-carboxylate is [H]/N=C(\N)C1CCN(C(=O)OCCCC)CC1.
What is the InChIKey of butyl 4-carbamimidoylpiperidine-1-carboxylate?
The InChIKey is CBWXKMPURXOOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-2-3-8-16-11(15)14-6-4-9(5-7-14)10(12)13/h9H,2-8H2,1H3,(H3,12,13).
What are the key properties of butyl 4-carbamimidoylpiperidine-1-carboxylate?
butyl 4-carbamimidoylpiperidine-1-carboxylate has a molecular weight of 227.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-carbamimidoylpiperidine-1-carboxylate is sourced from PubChem (CID 57232274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).