1,4-dihydroxybutyl carbamate

C5H11NO4 — CID 141447044

IUPAC1,4-dihydroxybutyl carbamate
SMILESNC(=O)OC(O)CCCO
InChIInChI=1S/C5H11NO4/c6-5(9)10-4(8)2-1-3-7/h4,7-8H,1-3H2,(H2,6,9)
InChIKeyOGDCIVIKUJCWTG-UHFFFAOYSA-N
MW149.15 g/mol
LogP-0.83
Rot. Bonds4

About 1,4-dihydroxybutyl carbamate

1,4-dihydroxybutyl carbamate (PubChem CID 141447044) has the molecular formula C5H11NO4 and a molecular weight of 149.15 g/mol. Its IUPAC name is 1,4-dihydroxybutyl carbamate.

Molecular Properties

Compound Name1,4-dihydroxybutyl carbamate
PubChem CID141447044
Molecular FormulaC5H11NO4
Molecular Weight149.15 g/mol
Exact Mass149.07
IUPAC Name1,4-dihydroxybutyl carbamate
SMILESNC(=O)OC(O)CCCO
InChIInChI=1S/C5H11NO4/c6-5(9)10-4(8)2-1-3-7/h4,7-8H,1-3H2,(H2,6,9)
InChIKeyOGDCIVIKUJCWTG-UHFFFAOYSA-N
XLogP-0.83
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxybutyl carbamate?
The IUPAC name of 1,4-dihydroxybutyl carbamate (CID 141447044) is 1,4-dihydroxybutyl carbamate.
What is the SMILES notation for 1,4-dihydroxybutyl carbamate?
The canonical SMILES for 1,4-dihydroxybutyl carbamate is NC(=O)OC(O)CCCO.
What is the InChIKey of 1,4-dihydroxybutyl carbamate?
The InChIKey is OGDCIVIKUJCWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4/c6-5(9)10-4(8)2-1-3-7/h4,7-8H,1-3H2,(H2,6,9).
What are the key properties of 1,4-dihydroxybutyl carbamate?
1,4-dihydroxybutyl carbamate has a molecular weight of 149.15 g/mol, XLogP of -0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxybutyl carbamate is sourced from PubChem (CID 141447044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).