tert-butyl N-(3-aminopropanimidoyl)carbamate

C8H17N3O2 — CID 165429833

IUPACtert-butyl N-(3-aminopropanimidoyl)carbamate
SMILES[H]/N=C(\CCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H17N3O2/c1-8(2,3)13-7(12)11-6(10)4-5-9/h4-5,9H2,1-3H3,(H2,10,11,12)
InChIKeyAZOCUUOOQBEFPT-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.84
Rot. Bonds2

About tert-butyl N-(3-aminopropanimidoyl)carbamate

tert-butyl N-(3-aminopropanimidoyl)carbamate (PubChem CID 165429833) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl N-(3-aminopropanimidoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-aminopropanimidoyl)carbamate
PubChem CID165429833
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Nametert-butyl N-(3-aminopropanimidoyl)carbamate
SMILES[H]/N=C(\CCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H17N3O2/c1-8(2,3)13-7(12)11-6(10)4-5-9/h4-5,9H2,1-3H3,(H2,10,11,12)
InChIKeyAZOCUUOOQBEFPT-UHFFFAOYSA-N
XLogP0.84
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
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 ≤ 104

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

tert-butyl 2-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 141015215
[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
CID 173143788
6-amino-2-imino-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 174515371
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
tert-butyl N-(2-aminoethoxy)carbamate;hydrochloride
CID 135285194
tert-butyl N-(4-iminopentyl)carbamate
CID 159038278
tert-butyl N-(5-aminopent-2-ynyl)carbamate
CID 86698555
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate
CID 12715856
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
CID 89216603
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate
CID 167720461

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-aminopropanimidoyl)carbamate?
The IUPAC name of tert-butyl N-(3-aminopropanimidoyl)carbamate (CID 165429833) is tert-butyl N-(3-aminopropanimidoyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-aminopropanimidoyl)carbamate?
The canonical SMILES for tert-butyl N-(3-aminopropanimidoyl)carbamate is [H]/N=C(\CCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-aminopropanimidoyl)carbamate?
The InChIKey is AZOCUUOOQBEFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-8(2,3)13-7(12)11-6(10)4-5-9/h4-5,9H2,1-3H3,(H2,10,11,12).
What are the key properties of tert-butyl N-(3-aminopropanimidoyl)carbamate?
tert-butyl N-(3-aminopropanimidoyl)carbamate has a molecular weight of 187.24 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-aminopropanimidoyl)carbamate is sourced from PubChem (CID 165429833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).