cis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid

C20H27FN2O4 — CID 155957159

IUPACcis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(N[C@H]1CCC[C@@H](C(=O)O)C1)NC1(Cc2ccc(F)cc2)CCOCC1
InChIInChI=1S/C20H27FN2O4/c21-16-6-4-14(5-7-16)13-20(8-10-27-11-9-20)23-19(26)22-17-3-1-2-15(12-17)18(24)25/h4-7,15,17H,1-3,8-13H2,(H,24,25)(H2,22,23,26)/t15-,17+/m1/s1
InChIKeyIWUKDUJONZWGAN-WBVHZDCISA-N
MW378.44 g/mol
LogP2.86
Rot. Bonds5

About cis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid

cis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 155957159) has the molecular formula C20H27FN2O4 and a molecular weight of 378.44 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID155957159
Molecular FormulaC20H27FN2O4
Molecular Weight378.44 g/mol
Exact Mass378.20
IUPAC Namecis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(N[C@H]1CCC[C@@H](C(=O)O)C1)NC1(Cc2ccc(F)cc2)CCOCC1
InChIInChI=1S/C20H27FN2O4/c21-16-6-4-14(5-7-16)13-20(8-10-27-11-9-20)23-19(26)22-17-3-1-2-15(12-17)18(24)25/h4-7,15,17H,1-3,8-13H2,(H,24,25)(H2,22,23,26)/t15-,17+/m1/s1
InChIKeyIWUKDUJONZWGAN-WBVHZDCISA-N
XLogP2.86
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[4-[(3-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122024702
1-[4-(aminomethyl)oxan-4-yl]-3-cyclobutylurea
CID 106297624
4-(4-fluorophenyl)-N-(3-methylcyclohexyl)oxane-4-carboxamide
CID 60582793
1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea
CID 71796603
3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043354
cis-(1R,3S)-3-[[4-(2,4-difluorophenyl)oxane-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678235
4-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119230001
4-[(4-fluorophenyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61190166
trans-(1S,3S)-3-[3-(4-fluorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 97318343
2-[3-[[1-[(4-fluorophenyl)methyl]cyclohexyl]carbamoyl]cyclobutyl]acetic acid
CID 166292539
3-(4-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 53436276
3-[2-(4-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63790115

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 155957159) is cis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid is O=C(N[C@H]1CCC[C@@H](C(=O)O)C1)NC1(Cc2ccc(F)cc2)CCOCC1.
What is the InChIKey of cis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is IWUKDUJONZWGAN-WBVHZDCISA-N. The full InChI is InChI=1S/C20H27FN2O4/c21-16-6-4-14(5-7-16)13-20(8-10-27-11-9-20)23-19(26)22-17-3-1-2-15(12-17)18(24)25/h4-7,15,17H,1-3,8-13H2,(H,24,25)(H2,22,23,26)/t15-,17+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid?
cis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 378.44 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155957159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).