1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid

C7H11NO3 — CID 174223548

IUPAC1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid
SMILESO=C(O)NCC1CC2(CO2)C1
InChIInChI=1S/C7H11NO3/c9-6(10)8-3-5-1-7(2-5)4-11-7/h5,8H,1-4H2,(H,9,10)
InChIKeyVTHIGYWKYDIJTB-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.43
Rot. Bonds2

About 1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid

1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid (PubChem CID 174223548) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid.

Molecular Properties

Compound Name1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid
PubChem CID174223548
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid
SMILESO=C(O)NCC1CC2(CO2)C1
InChIInChI=1S/C7H11NO3/c9-6(10)8-3-5-1-7(2-5)4-11-7/h5,8H,1-4H2,(H,9,10)
InChIKeyVTHIGYWKYDIJTB-UHFFFAOYSA-N
XLogP0.43
TPSA61.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid?
The IUPAC name of 1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid (CID 174223548) is 1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid.
What is the SMILES notation for 1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid?
The canonical SMILES for 1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid is O=C(O)NCC1CC2(CO2)C1.
What is the InChIKey of 1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid?
The InChIKey is VTHIGYWKYDIJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c9-6(10)8-3-5-1-7(2-5)4-11-7/h5,8H,1-4H2,(H,9,10).
What are the key properties of 1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid?
1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid has a molecular weight of 157.17 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxaspiro[2.3]hexan-5-ylmethylcarbamic acid is sourced from PubChem (CID 174223548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).