tert-butyl(pent-1-yn-3-yl)carbamic acid

C10H17NO2 — CID 87498438

IUPACtert-butyl(pent-1-yn-3-yl)carbamic acid
SMILESC#CC(CC)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H17NO2/c1-6-8(7-2)11(9(12)13)10(3,4)5/h1,8H,7H2,2-5H3,(H,12,13)
InChIKeyXALLGQLSCIESPK-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.18
Rot. Bonds2

About tert-butyl(pent-1-yn-3-yl)carbamic acid

tert-butyl(pent-1-yn-3-yl)carbamic acid (PubChem CID 87498438) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is tert-butyl(pent-1-yn-3-yl)carbamic acid.

Molecular Properties

Compound Nametert-butyl(pent-1-yn-3-yl)carbamic acid
PubChem CID87498438
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nametert-butyl(pent-1-yn-3-yl)carbamic acid
SMILESC#CC(CC)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C10H17NO2/c1-6-8(7-2)11(9(12)13)10(3,4)5/h1,8H,7H2,2-5H3,(H,12,13)
InChIKeyXALLGQLSCIESPK-UHFFFAOYSA-N
XLogP2.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl(pent-1-yn-3-yl)carbamic acid?
The IUPAC name of tert-butyl(pent-1-yn-3-yl)carbamic acid (CID 87498438) is tert-butyl(pent-1-yn-3-yl)carbamic acid.
What is the SMILES notation for tert-butyl(pent-1-yn-3-yl)carbamic acid?
The canonical SMILES for tert-butyl(pent-1-yn-3-yl)carbamic acid is C#CC(CC)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl(pent-1-yn-3-yl)carbamic acid?
The InChIKey is XALLGQLSCIESPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-6-8(7-2)11(9(12)13)10(3,4)5/h1,8H,7H2,2-5H3,(H,12,13).
What are the key properties of tert-butyl(pent-1-yn-3-yl)carbamic acid?
tert-butyl(pent-1-yn-3-yl)carbamic acid has a molecular weight of 183.25 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl(pent-1-yn-3-yl)carbamic acid is sourced from PubChem (CID 87498438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).