N-(3-oxopropyl)carbamate

C4H6NO3- — CID 18930010

IUPACN-(3-oxopropyl)carbamate
SMILESO=CCCNC(=O)[O-]
InChIInChI=1S/C4H7NO3/c6-3-1-2-5-4(7)8/h3,5H,1-2H2,(H,7,8)/p-1
InChIKeyUXINDELLUJDAFN-UHFFFAOYSA-M
MW116.10 g/mol
LogP-1.49
Rot. Bonds3

About N-(3-oxopropyl)carbamate

N-(3-oxopropyl)carbamate (PubChem CID 18930010) has the molecular formula C4H6NO3- and a molecular weight of 116.10 g/mol. Its IUPAC name is N-(3-oxopropyl)carbamate.

Molecular Properties

Compound NameN-(3-oxopropyl)carbamate
PubChem CID18930010
Molecular FormulaC4H6NO3-
Molecular Weight116.10 g/mol
Exact Mass116.04
IUPAC NameN-(3-oxopropyl)carbamate
SMILESO=CCCNC(=O)[O-]
InChIInChI=1S/C4H7NO3/c6-3-1-2-5-4(7)8/h3,5H,1-2H2,(H,7,8)/p-1
InChIKeyUXINDELLUJDAFN-UHFFFAOYSA-M
XLogP-1.49
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.10
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-oxopropyl)carbamate?
The IUPAC name of N-(3-oxopropyl)carbamate (CID 18930010) is N-(3-oxopropyl)carbamate.
What is the SMILES notation for N-(3-oxopropyl)carbamate?
The canonical SMILES for N-(3-oxopropyl)carbamate is O=CCCNC(=O)[O-].
What is the InChIKey of N-(3-oxopropyl)carbamate?
The InChIKey is UXINDELLUJDAFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7NO3/c6-3-1-2-5-4(7)8/h3,5H,1-2H2,(H,7,8)/p-1.
What are the key properties of N-(3-oxopropyl)carbamate?
N-(3-oxopropyl)carbamate has a molecular weight of 116.10 g/mol, XLogP of -1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxopropyl)carbamate is sourced from PubChem (CID 18930010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).