1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea

C9H17FN2O3 — CID 129016806

IUPAC1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea
SMILESCNC(=O)N[C@H]1CCC(CO)[C@@H](O)C1F
InChIInChI=1S/C9H17FN2O3/c1-11-9(15)12-6-3-2-5(4-13)8(14)7(6)10/h5-8,13-14H,2-4H2,1H3,(H2,11,12,15)/t5?,6-,7?,8+/m0/s1
InChIKeyKHTULCPLMRUVOP-PQFASMLDSA-N
MW220.24 g/mol
LogP-0.61
Rot. Bonds2

About 1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea

1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea (PubChem CID 129016806) has the molecular formula C9H17FN2O3 and a molecular weight of 220.24 g/mol. Its IUPAC name is 1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea.

Molecular Properties

Compound Name1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea
PubChem CID129016806
Molecular FormulaC9H17FN2O3
Molecular Weight220.24 g/mol
Exact Mass220.12
IUPAC Name1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea
SMILESCNC(=O)N[C@H]1CCC(CO)[C@@H](O)C1F
InChIInChI=1S/C9H17FN2O3/c1-11-9(15)12-6-3-2-5(4-13)8(14)7(6)10/h5-8,13-14H,2-4H2,1H3,(H2,11,12,15)/t5?,6-,7?,8+/m0/s1
InChIKeyKHTULCPLMRUVOP-PQFASMLDSA-N
XLogP-0.61
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(Hydroxymethyl)cyclohexyl]-1-methyl-3-pentylurea
CID 75362789
3-Butyl-1-[4-(hydroxymethyl)cyclohexyl]-1-methylurea
CID 75362790
1-[(2-Hydroxycyclohexyl)methyl]-3-(4-methoxybutan-2-yl)-1-methylurea
CID 84597682
1-[4-(hydroxymethyl)cyclohexyl]-3-[(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-yl]urea
CID 98290085
1-(2-Fluoroethyl)-3-[2-(3-hydroxypropyl)cyclohexyl]urea
CID 88976830
3-[(1S,3R)-4-(difluoromethyl)-2,3-dihydroxycyclohexyl]-1,1-dimethylurea
CID 129016955
1-[(1S)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea
CID 144497601
1-[4-(Hydroxymethyl)cyclohexyl]-3-(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)urea
CID 75522553
1-[(2-Hydroxycyclohexyl)methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 84597439
1-[[(1S,2S)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 97613068
1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 97613069
1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-1-methyl-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 97613070

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea?
The IUPAC name of 1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea (CID 129016806) is 1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea.
What is the SMILES notation for 1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea?
The canonical SMILES for 1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea is CNC(=O)N[C@H]1CCC(CO)[C@@H](O)C1F.
What is the InChIKey of 1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea?
The InChIKey is KHTULCPLMRUVOP-PQFASMLDSA-N. The full InChI is InChI=1S/C9H17FN2O3/c1-11-9(15)12-6-3-2-5(4-13)8(14)7(6)10/h5-8,13-14H,2-4H2,1H3,(H2,11,12,15)/t5?,6-,7?,8+/m0/s1.
What are the key properties of 1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea?
1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea has a molecular weight of 220.24 g/mol, XLogP of -0.61, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)cyclohexyl]-3-methylurea is sourced from PubChem (CID 129016806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).