1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea

C9H17N3O2 — CID 131123362

IUPAC1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea
SMILESCC(NC(=O)NN)C1CC2CCC1O2
InChIInChI=1S/C9H17N3O2/c1-5(11-9(13)12-10)7-4-6-2-3-8(7)14-6/h5-8H,2-4,10H2,1H3,(H2,11,12,13)
InChIKeyLPWDGMUOAVNFAW-UHFFFAOYSA-N
MW199.25 g/mol
LogP0.12
Rot. Bonds2

About 1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea

1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea (PubChem CID 131123362) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea
PubChem CID131123362
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Name1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea
SMILESCC(NC(=O)NN)C1CC2CCC1O2
InChIInChI=1S/C9H17N3O2/c1-5(11-9(13)12-10)7-4-6-2-3-8(7)14-6/h5-8H,2-4,10H2,1H3,(H2,11,12,13)
InChIKeyLPWDGMUOAVNFAW-UHFFFAOYSA-N
XLogP0.12
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-2-ol
CID 127009318
1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanesulfonamide
CID 130966059
[2-ethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butyl]hydrazine
CID 105221485
1-amino-3-(8-oxabicyclo[3.2.1]octan-2-yl)urea
CID 130961494
N-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethanesulfonamide
CID 165445467
(2R)-2-amino-N-(7-oxabicyclo[2.2.1]heptan-2-yl)propanamide
CID 80721261
2-methyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)butan-1-amine
CID 79445783
[2-methoxy-1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]hydrazine
CID 105221731
2-methyl-N-[(2S)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131020268
3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid
CID 80721144
[2-cyclopropyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]hydrazine
CID 105221479
2-chloro-N-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]propanamide
CID 131155558

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea?
The IUPAC name of 1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea (CID 131123362) is 1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea.
What is the SMILES notation for 1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea?
The canonical SMILES for 1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea is CC(NC(=O)NN)C1CC2CCC1O2.
What is the InChIKey of 1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea?
The InChIKey is LPWDGMUOAVNFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-5(11-9(13)12-10)7-4-6-2-3-8(7)14-6/h5-8H,2-4,10H2,1H3,(H2,11,12,13).
What are the key properties of 1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea?
1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea has a molecular weight of 199.25 g/mol, XLogP of 0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[1-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]urea is sourced from PubChem (CID 131123362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).