1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate

C18H32FNO3 — CID 69258052

IUPAC1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
SMILESCCCC(F)OC(=O)C(C)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H32FNO3/c1-6-7-16(19)23-18(22)13(5)20-17(21)15-10-12(4)8-9-14(15)11(2)3/h11-16H,6-10H2,1-5H3,(H,20,21)/t12-,13?,14+,15-,16?/m1/s1
InChIKeyXEEQFOXTJQYJJM-UVHVRRJVSA-N
MW329.46 g/mol
LogP3.84
Rot. Bonds7

About 1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate

1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate (PubChem CID 69258052) has the molecular formula C18H32FNO3 and a molecular weight of 329.46 g/mol. Its IUPAC name is 1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate.

Molecular Properties

Compound Name1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
PubChem CID69258052
Molecular FormulaC18H32FNO3
Molecular Weight329.46 g/mol
Exact Mass329.24
IUPAC Name1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
SMILESCCCC(F)OC(=O)C(C)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C18H32FNO3/c1-6-7-16(19)23-18(22)13(5)20-17(21)15-10-12(4)8-9-14(15)11(2)3/h11-16H,6-10H2,1-5H3,(H,20,21)/t12-,13?,14+,15-,16?/m1/s1
InChIKeyXEEQFOXTJQYJJM-UVHVRRJVSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 142760008
3-hydroxybutan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 24898819
methyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 66779130
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
(1R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 90384157
tert-butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262844
butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262789
(1R,2S,5R)-N,5-dimethyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 58330084
N-decyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 154148941
N-[2-[(2-aminoacetyl)amino]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 140775965
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
The IUPAC name of 1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate (CID 69258052) is 1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate.
What is the SMILES notation for 1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
The canonical SMILES for 1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate is CCCC(F)OC(=O)C(C)NC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
The InChIKey is XEEQFOXTJQYJJM-UVHVRRJVSA-N. The full InChI is InChI=1S/C18H32FNO3/c1-6-7-16(19)23-18(22)13(5)20-17(21)15-10-12(4)8-9-14(15)11(2)3/h11-16H,6-10H2,1-5H3,(H,20,21)/t12-,13?,14+,15-,16?/m1/s1.
What are the key properties of 1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate?
1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate has a molecular weight of 329.46 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate is sourced from PubChem (CID 69258052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).