3-(propoxycarbonylamino)propylcarbamic acid

C8H16N2O4 — CID 139823184

IUPAC3-(propoxycarbonylamino)propylcarbamic acid
SMILESCCCOC(=O)NCCCNC(=O)O
InChIInChI=1S/C8H16N2O4/c1-2-6-14-8(13)10-5-3-4-9-7(11)12/h9H,2-6H2,1H3,(H,10,13)(H,11,12)
InChIKeyARMWYKRLXJXPNS-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.78
Rot. Bonds6

About 3-(propoxycarbonylamino)propylcarbamic acid

3-(propoxycarbonylamino)propylcarbamic acid (PubChem CID 139823184) has the molecular formula C8H16N2O4 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3-(propoxycarbonylamino)propylcarbamic acid.

Molecular Properties

Compound Name3-(propoxycarbonylamino)propylcarbamic acid
PubChem CID139823184
Molecular FormulaC8H16N2O4
Molecular Weight204.23 g/mol
Exact Mass204.11
IUPAC Name3-(propoxycarbonylamino)propylcarbamic acid
SMILESCCCOC(=O)NCCCNC(=O)O
InChIInChI=1S/C8H16N2O4/c1-2-6-14-8(13)10-5-3-4-9-7(11)12/h9H,2-6H2,1H3,(H,10,13)(H,11,12)
InChIKeyARMWYKRLXJXPNS-UHFFFAOYSA-N
XLogP0.78
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
propyl N-[3-(methylcarbamoylamino)propyl]carbamate
CID 23563503
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]propylcarbamic acid
CID 149304410
3-[2-[2-[3-(carboxyamino)propoxycarbonylamino]ethoxy]ethylcarbamoyloxy]propylcarbamic acid
CID 19751998
propyl N-(4-propan-2-yloxybutyl)carbamate
CID 149467433
undecyl N-octylcarbamate
CID 168918698
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
2-[3-(ethylamino)propylcarbamoyloxy]ethyl N-butylcarbamate
CID 58912391

Frequently Asked Questions

What is the IUPAC name of 3-(propoxycarbonylamino)propylcarbamic acid?
The IUPAC name of 3-(propoxycarbonylamino)propylcarbamic acid (CID 139823184) is 3-(propoxycarbonylamino)propylcarbamic acid.
What is the SMILES notation for 3-(propoxycarbonylamino)propylcarbamic acid?
The canonical SMILES for 3-(propoxycarbonylamino)propylcarbamic acid is CCCOC(=O)NCCCNC(=O)O.
What is the InChIKey of 3-(propoxycarbonylamino)propylcarbamic acid?
The InChIKey is ARMWYKRLXJXPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4/c1-2-6-14-8(13)10-5-3-4-9-7(11)12/h9H,2-6H2,1H3,(H,10,13)(H,11,12).
What are the key properties of 3-(propoxycarbonylamino)propylcarbamic acid?
3-(propoxycarbonylamino)propylcarbamic acid has a molecular weight of 204.23 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propoxycarbonylamino)propylcarbamic acid is sourced from PubChem (CID 139823184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).