methyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate

C8H14FNO2 — CID 122679276

IUPACmethyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](N)[C@@H](F)C1
InChIInChI=1S/C8H14FNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h5-7H,2-4,10H2,1H3/t5-,6+,7-/m1/s1
InChIKeyYIESWEZNFZTCQT-DSYKOEDSSA-N
MW175.20 g/mol
LogP0.62
Rot. Bonds1

About methyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate

methyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate (PubChem CID 122679276) has the molecular formula C8H14FNO2 and a molecular weight of 175.20 g/mol. Its IUPAC name is methyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate
PubChem CID122679276
Molecular FormulaC8H14FNO2
Molecular Weight175.20 g/mol
Exact Mass175.10
IUPAC Namemethyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](N)[C@@H](F)C1
InChIInChI=1S/C8H14FNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h5-7H,2-4,10H2,1H3/t5-,6+,7-/m1/s1
InChIKeyYIESWEZNFZTCQT-DSYKOEDSSA-N
XLogP0.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.20
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate
CID 172915911
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
trans-methyl (1S,3S)-3-fluorocyclopentane-1-carboxylate
CID 129418708
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
methyl 4-fluorocyclohexane-1-carboxylate
CID 21281592
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
cis-methyl (1S,3R)-3-(methylamino)cyclopentane-1-carboxylate
CID 90378778
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
methyl 2,3-difluorocyclopentane-1-carboxylate
CID 19077661
1-O-tert-butyl 3-O-methyl 4-aminocyclohexane-1,3-dicarboxylate
CID 71032749

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate (CID 122679276) is methyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate is COC(=O)[C@@H]1CC[C@@H](N)[C@@H](F)C1.
What is the InChIKey of methyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate?
The InChIKey is YIESWEZNFZTCQT-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H14FNO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h5-7H,2-4,10H2,1H3/t5-,6+,7-/m1/s1.
What are the key properties of methyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate?
methyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate has a molecular weight of 175.20 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate is sourced from PubChem (CID 122679276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).