tert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate

C14H28N4O2 — CID 166706177

IUPACtert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate
SMILESCC(C)N/C(N)=N/[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H28N4O2/c1-10(2)16-12(15)17-11-7-6-8-18(9-11)13(19)20-14(3,4)5/h10-11H,6-9H2,1-5H3,(H3,15,16,17)/t11-/m0/s1
InChIKeyIBEGJULVEWDGHZ-NSHDSACASA-N
MW284.40 g/mol
LogP1.70
Rot. Bonds2

About tert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate (PubChem CID 166706177) has the molecular formula C14H28N4O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate
PubChem CID166706177
Molecular FormulaC14H28N4O2
Molecular Weight284.40 g/mol
Exact Mass284.22
IUPAC Nametert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate
SMILESCC(C)N/C(N)=N/[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H28N4O2/c1-10(2)16-12(15)17-11-7-6-8-18(9-11)13(19)20-14(3,4)5/h10-11H,6-9H2,1-5H3,(H3,15,16,17)/t11-/m0/s1
InChIKeyIBEGJULVEWDGHZ-NSHDSACASA-N
XLogP1.70
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate (CID 166706177) is tert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate is CC(C)N/C(N)=N/[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate?
The InChIKey is IBEGJULVEWDGHZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H28N4O2/c1-10(2)16-12(15)17-11-7-6-8-18(9-11)13(19)20-14(3,4)5/h10-11H,6-9H2,1-5H3,(H3,15,16,17)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[amino-(propan-2-ylamino)methylidene]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166706177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).