tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid

C10H18N2O2 — CID 89421702

IUPACtert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid
SMILESC#CCNCCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H18N2O2/c1-5-6-11-7-8-12(9(13)14)10(2,3)4/h1,11H,6-8H2,2-4H3,(H,13,14)
InChIKeyXXLJALFTGVJINQ-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.99
Rot. Bonds4

About tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid

tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid (PubChem CID 89421702) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid
PubChem CID89421702
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid
SMILESC#CCNCCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H18N2O2/c1-5-6-11-7-8-12(9(13)14)10(2,3)4/h1,11H,6-8H2,2-4H3,(H,13,14)
InChIKeyXXLJALFTGVJINQ-UHFFFAOYSA-N
XLogP0.99
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl-[2-(2,2,2-trifluoroethylamino)ethyl]carbamic acid
CID 87189265
1-Aminopropan-2-yl(tert-butyl)carbamic acid
CID 18956038
2-[Methyl(prop-2-ynyl)amino]ethylcarbamic acid
CID 19422448
N-[2-(methylamino)ethyl]tert.-butylcarbamate
CID 19868745
Tert-butyl-[2-(methylamino)ethyl]carbamic acid
CID 19868746
Tert-butyl-[4-(methylamino)butyl]carbamic acid
CID 52987625
Tert-butyl(2-piperazin-1-ylethyl)carbamic acid
CID 53422675
[(2R)-1-aminopropan-2-yl]-tert-butylcarbamic acid
CID 53688777
Azetidin-3-yl(tert-butyl)carbamic acid
CID 53704386
2-Aminoethyl(tert-butyl)carbamic acid
CID 53922152
Tert-butyl-[2-(carboxyamino)ethyl]carbamic acid
CID 70426264
1-Aminobutan-2-yl(tert-butyl)carbamic acid
CID 71650298

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid (CID 89421702) is tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid is C#CCNCCN(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid?
The InChIKey is XXLJALFTGVJINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-5-6-11-7-8-12(9(13)14)10(2,3)4/h1,11H,6-8H2,2-4H3,(H,13,14).
What are the key properties of tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid?
tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid has a molecular weight of 198.27 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid is sourced from PubChem (CID 89421702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).