acetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate

C10H21N3O4 — CID 155943625

IUPACacetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate
SMILESCC(=O)O.[H]/N=C(\N)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H17N3O2.C2H4O2/c1-5(6(9)10)11-7(12)13-8(2,3)4;1-2(3)4/h5H,1-4H3,(H3,9,10)(H,11,12);1H3,(H,3,4)
InChIKeyDVNQYWKXBJHHMB-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.93
Rot. Bonds2

About acetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate

acetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate (PubChem CID 155943625) has the molecular formula C10H21N3O4 and a molecular weight of 247.30 g/mol. Its IUPAC name is acetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate.

Molecular Properties

Compound Nameacetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate
PubChem CID155943625
Molecular FormulaC10H21N3O4
Molecular Weight247.30 g/mol
Exact Mass247.15
IUPAC Nameacetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate
SMILESCC(=O)O.[H]/N=C(\N)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C8H17N3O2.C2H4O2/c1-5(6(9)10)11-7(12)13-8(2,3)4;1-2(3)4/h5H,1-4H3,(H3,9,10)(H,11,12);1H3,(H,3,4)
InChIKeyDVNQYWKXBJHHMB-UHFFFAOYSA-N
XLogP0.93
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.93
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate?
The IUPAC name of acetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate (CID 155943625) is acetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate.
What is the SMILES notation for acetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate?
The canonical SMILES for acetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate is CC(=O)O.[H]/N=C(\N)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of acetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate?
The InChIKey is DVNQYWKXBJHHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2.C2H4O2/c1-5(6(9)10)11-7(12)13-8(2,3)4;1-2(3)4/h5H,1-4H3,(H3,9,10)(H,11,12);1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate?
acetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate has a molecular weight of 247.30 g/mol, XLogP of 0.93, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl N-(1-amino-1-iminopropan-2-yl)carbamate is sourced from PubChem (CID 155943625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).