tert-butyl N-(3-amino-3-iminopropyl)carbamate

C8H17N3O2 — CID 12715858

IUPACtert-butyl N-(3-amino-3-iminopropyl)carbamate
SMILES[H]/N=C(\N)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C8H17N3O2/c1-8(2,3)13-7(12)11-5-4-6(9)10/h4-5H2,1-3H3,(H3,9,10)(H,11,12)
InChIKeyMICJHJDLTXMUOE-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.84
Rot. Bonds3

About tert-butyl N-(3-amino-3-iminopropyl)carbamate

tert-butyl N-(3-amino-3-iminopropyl)carbamate (PubChem CID 12715858) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl N-(3-amino-3-iminopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-amino-3-iminopropyl)carbamate
PubChem CID12715858
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Nametert-butyl N-(3-amino-3-iminopropyl)carbamate
SMILES[H]/N=C(\N)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C8H17N3O2/c1-8(2,3)13-7(12)11-5-4-6(9)10/h4-5H2,1-3H3,(H3,9,10)(H,11,12)
InChIKeyMICJHJDLTXMUOE-UHFFFAOYSA-N
XLogP0.84
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.84
H-Bond Donors ≤ 53
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 N-(3-amino-3-iminopropyl)carbamate?
The IUPAC name of tert-butyl N-(3-amino-3-iminopropyl)carbamate (CID 12715858) is tert-butyl N-(3-amino-3-iminopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-amino-3-iminopropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-amino-3-iminopropyl)carbamate is [H]/N=C(\N)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-amino-3-iminopropyl)carbamate?
The InChIKey is MICJHJDLTXMUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-8(2,3)13-7(12)11-5-4-6(9)10/h4-5H2,1-3H3,(H3,9,10)(H,11,12).
What are the key properties of tert-butyl N-(3-amino-3-iminopropyl)carbamate?
tert-butyl N-(3-amino-3-iminopropyl)carbamate has a molecular weight of 187.24 g/mol, XLogP of 0.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-amino-3-iminopropyl)carbamate is sourced from PubChem (CID 12715858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).