tert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide

C11H21IN3O3- — CID 86604508

IUPACtert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide
SMILES[H]/N=C(\N)C1CCN(C(=O)OC(C)(C)C)CC1O.[I-]
InChIInChI=1S/C11H21N3O3.HI/c1-11(2,3)17-10(16)14-5-4-7(9(12)13)8(15)6-14;/h7-8,15H,4-6H2,1-3H3,(H3,12,13);1H/p-1
InChIKeyQKWMHUSFCDBXJF-UHFFFAOYSA-M
MW370.21 g/mol
LogP-2.46
Rot. Bonds1

About tert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide

tert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide (PubChem CID 86604508) has the molecular formula C11H21IN3O3- and a molecular weight of 370.21 g/mol. Its IUPAC name is tert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide.

Molecular Properties

Compound Nametert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide
PubChem CID86604508
Molecular FormulaC11H21IN3O3-
Molecular Weight370.21 g/mol
Exact Mass370.06
IUPAC Nametert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide
SMILES[H]/N=C(\N)C1CCN(C(=O)OC(C)(C)C)CC1O.[I-]
InChIInChI=1S/C11H21N3O3.HI/c1-11(2,3)17-10(16)14-5-4-7(9(12)13)8(15)6-14;/h7-8,15H,4-6H2,1-3H3,(H3,12,13);1H/p-1
InChIKeyQKWMHUSFCDBXJF-UHFFFAOYSA-M
XLogP-2.46
TPSA99.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 5-2.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-1-Boc-4-aminomethyl-3-hydroxypiperidine
CID 11075229
4-Carbamimidoyl-3-hydroxypiperidine-1-carboxylic acid
CID 22126727
Tert-butyl 3-acetyloxy-4-carbamimidoylpiperidine-1-carboxylate
CID 53753734
tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate
CID 53827691
cis-1-Boc-4-aminomethyl-3-hydroxypiperidine
CID 53827692
Tert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate
CID 54407095
1-Piperidinecarboxylic acid, 4-(aminomethyl)-3-hydroxy-,1,1-dimethylethyl ester, (3S,4S)-
CID 57306432
Tert-butyl (3s,4r)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate
CID 57983247
tert-butyl (3S)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate
CID 69464290
tert-butyl (3R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate
CID 69623193
Acetic acid;4-carbamimidoyl-3-hydroxypiperidine-1-carboxylic acid
CID 69646574
3-Acetyloxy-4-carbamimidoylpiperidine-1-carboxylic acid
CID 69646576

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide?
The IUPAC name of tert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide (CID 86604508) is tert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide.
What is the SMILES notation for tert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide?
The canonical SMILES for tert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide is [H]/N=C(\N)C1CCN(C(=O)OC(C)(C)C)CC1O.[I-].
What is the InChIKey of tert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide?
The InChIKey is QKWMHUSFCDBXJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H21N3O3.HI/c1-11(2,3)17-10(16)14-5-4-7(9(12)13)8(15)6-14;/h7-8,15H,4-6H2,1-3H3,(H3,12,13);1H/p-1.
What are the key properties of tert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide?
tert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide has a molecular weight of 370.21 g/mol, XLogP of -2.46, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-carbamimidoyl-3-hydroxypiperidine-1-carboxylate iodide is sourced from PubChem (CID 86604508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).