tert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate

C16H29N5O2 — CID 134531658

IUPACtert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate
SMILESC=NN(/C(C)=N/C=N/CC)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29N5O2/c1-7-18-12-19-13(2)21(17-6)14-9-8-10-20(11-14)15(22)23-16(3,4)5/h12,14H,6-11H2,1-5H3/b18-12+,19-13+/t14-/m1/s1
InChIKeyDRDZQVHXOJZPGJ-RWIDEXMASA-N
MW323.44 g/mol
LogP2.77
Rot. Bonds4

About tert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate (PubChem CID 134531658) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate
PubChem CID134531658
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Nametert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate
SMILESC=NN(/C(C)=N/C=N/CC)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29N5O2/c1-7-18-12-19-13(2)21(17-6)14-9-8-10-20(11-14)15(22)23-16(3,4)5/h12,14H,6-11H2,1-5H3/b18-12+,19-13+/t14-/m1/s1
InChIKeyDRDZQVHXOJZPGJ-RWIDEXMASA-N
XLogP2.77
TPSA69.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate (CID 134531658) is tert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate is C=NN(/C(C)=N/C=N/CC)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate?
The InChIKey is DRDZQVHXOJZPGJ-RWIDEXMASA-N. The full InChI is InChI=1S/C16H29N5O2/c1-7-18-12-19-13(2)21(17-6)14-9-8-10-20(11-14)15(22)23-16(3,4)5/h12,14H,6-11H2,1-5H3/b18-12+,19-13+/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[N-(ethyliminomethyl)-C-methylcarbonimidoyl]-(methylideneamino)amino]piperidine-1-carboxylate is sourced from PubChem (CID 134531658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).