2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate

C11H21N3O2 — CID 56988818

IUPAC2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate
SMILES[H]/N=C(\N)C1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C11H21N3O2/c1-8(2)7-16-11(15)14-5-3-9(4-6-14)10(12)13/h8-9H,3-7H2,1-2H3,(H3,12,13)
InChIKeyFTBGFSFBFPYOKR-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.43
Rot. Bonds3

About 2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate

2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate (PubChem CID 56988818) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate
PubChem CID56988818
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate
SMILES[H]/N=C(\N)C1CCN(C(=O)OCC(C)C)CC1
InChIInChI=1S/C11H21N3O2/c1-8(2)7-16-11(15)14-5-3-9(4-6-14)10(12)13/h8-9H,3-7H2,1-2H3,(H3,12,13)
InChIKeyFTBGFSFBFPYOKR-UHFFFAOYSA-N
XLogP1.43
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-Butyloxycarbonyl-4-(N-Hydroxycarbamimidoyl)piperidine
CID 21937254
tert-butyl 4-[(N'-hydroxycarbamimidoyl)methyl]piperidine-1-carboxylate
CID 54579874
Tert-butyl 4-carbamimidoylpiperidine-1-carboxylate dihydrochloride
CID 137838155
Tert-butyl 4-carbamimidoylpiperidine-1-carboxylate
CID 44828660
Tert-butyl 3-carbamimidoylpiperidine-1-carboxylate
CID 50988067
Tert-butyl 4-carbamimidoylpiperidine-1-carboxylate acetate
CID 66650050
2-methylpropyl 4-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]piperidine-1-carboxylate
CID 172916452
Tert-butyl 4-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate
CID 115048493
Tert-butyl 3-(2-amino-1-fluoro-2-iminoethyl)piperidine-1-carboxylate
CID 115048494
[Amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylidene]azanium
CID 51387273
Tert-butyl 4-[(z)-amino(hydroxyimino)methyl]piperidine-1-carboxylate
CID 54001703
Ethyl 4-[amino(hydroxyimino)methyl]-1-piperidinecarboxylate
CID 54150879

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate (CID 56988818) is 2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate is [H]/N=C(\N)C1CCN(C(=O)OCC(C)C)CC1.
What is the InChIKey of 2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate?
The InChIKey is FTBGFSFBFPYOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-8(2)7-16-11(15)14-5-3-9(4-6-14)10(12)13/h8-9H,3-7H2,1-2H3,(H3,12,13).
What are the key properties of 2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate?
2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate has a molecular weight of 227.31 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-carbamimidoylpiperidine-1-carboxylate is sourced from PubChem (CID 56988818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).