1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea

C9H16FN3O3 — CID 13401961

IUPAC1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea
SMILESO=NN(CCF)C(=O)N[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C9H16FN3O3/c10-5-6-13(12-16)9(15)11-7-3-1-2-4-8(7)14/h7-8,14H,1-6H2,(H,11,15)/t7-,8+/m1/s1
InChIKeyFRDWTIYUTIYIOD-SFYZADRCSA-N
MW233.24 g/mol
LogP0.95
Rot. Bonds4

About 1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea

1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea (PubChem CID 13401961) has the molecular formula C9H16FN3O3 and a molecular weight of 233.24 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea
PubChem CID13401961
Molecular FormulaC9H16FN3O3
Molecular Weight233.24 g/mol
Exact Mass233.12
IUPAC Name1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea
SMILESO=NN(CCF)C(=O)N[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C9H16FN3O3/c10-5-6-13(12-16)9(15)11-7-3-1-2-4-8(7)14/h7-8,14H,1-6H2,(H,11,15)/t7-,8+/m1/s1
InChIKeyFRDWTIYUTIYIOD-SFYZADRCSA-N
XLogP0.95
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-hydroxycyclohexyl)acetamide
CID 63680498
2-bromo-N-(2-hydroxycyclopentyl)acetamide
CID 127002056
3-[(1R,2R)-2-hydroxycyclohexyl]-1,1-dimethylurea
CID 40636941
2-hydroxy-N-[(1R,2R)-2-hydroxycycloheptyl]acetamide
CID 130693023
3-cyclohexyl-1-[8-[cyclohexylcarbamoyl(nitroso)amino]octyl]-1-nitrosourea
CID 24847587
N-[(1R,2S)-2-hydroxycyclohexyl]-N'-[(1S,2R)-2-hydroxycyclohexyl]hexanediamide
CID 40600214
2-(dimethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]acetamide
CID 104969353
2-cyano-N-(2-hydroxycyclohexyl)acetamide
CID 62358723
3-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-(2-chloroethyl)-1-nitrosourea
CID 98050008
1-(2-chloroethyl)-3-(3-hydroxycyclohexyl)-1-nitrosourea
CID 4263270
5-hydroxy-N-(2-hydroxycyclohexyl)pentanamide
CID 79199015
2-[tert-butyl-[(2-hydroxycyclohexyl)carbamoyl]amino]acetic acid
CID 79257267

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea?
The IUPAC name of 1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea (CID 13401961) is 1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea.
What is the SMILES notation for 1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea?
The canonical SMILES for 1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea is O=NN(CCF)C(=O)N[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of 1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea?
The InChIKey is FRDWTIYUTIYIOD-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16FN3O3/c10-5-6-13(12-16)9(15)11-7-3-1-2-4-8(7)14/h7-8,14H,1-6H2,(H,11,15)/t7-,8+/m1/s1.
What are the key properties of 1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea?
1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea has a molecular weight of 233.24 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-1-nitrosourea is sourced from PubChem (CID 13401961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).