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

C9H16FNO2 — CID 172915911

IUPACethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](N)[C@H](F)C1
InChIInChI=1S/C9H16FNO2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h6-8H,2-5,11H2,1H3/t6-,7+,8-/m0/s1
InChIKeyDJULMJIOMZUUTF-RNJXMRFFSA-N
MW189.23 g/mol
LogP1.01
Rot. Bonds2

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

ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate (PubChem CID 172915911) has the molecular formula C9H16FNO2 and a molecular weight of 189.23 g/mol. Its IUPAC name is ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate
PubChem CID172915911
Molecular FormulaC9H16FNO2
Molecular Weight189.23 g/mol
Exact Mass189.12
IUPAC Nameethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](N)[C@H](F)C1
InChIInChI=1S/C9H16FNO2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h6-8H,2-5,11H2,1H3/t6-,7+,8-/m0/s1
InChIKeyDJULMJIOMZUUTF-RNJXMRFFSA-N
XLogP1.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.23
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1R,3S,4R)-4-amino-3-fluorocyclohexane-1-carboxylate
CID 122679276
ethyl 3,4-difluorocyclopentane-1-carboxylate
CID 155893125
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
CID 10583280
6-ethoxycarbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid
CID 163840432
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
CID 125113083
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
trans-ethyl (1R,3R)-3-ethoxycyclopentane-1-carboxylate
CID 125113084
cis-ethyl (1R,3S)-3-aminocyclopentane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 86717536
cis-ethyl (1R,3S)-3-(hydroxymethyl)cyclopentane-1-carboxylate
CID 10607292

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate (CID 172915911) is ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate is CCOC(=O)[C@H]1CC[C@H](N)[C@H](F)C1.
What is the InChIKey of ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate?
The InChIKey is DJULMJIOMZUUTF-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H16FNO2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h6-8H,2-5,11H2,1H3/t6-,7+,8-/m0/s1.
What are the key properties of ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate?
ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate has a molecular weight of 189.23 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate is sourced from PubChem (CID 172915911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).