1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate

C19H28FNO8 — CID 130272793

IUPAC1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(OC(=O)OC1CCC(C)(C)CC1)OC(=O)[C@H]1[C@@H]2C[C@H](F)[C@@](N)(OC(=O)O)[C@@H]21
InChIInChI=1S/C19H28FNO8/c1-9(27-17(25)28-10-4-6-18(2,3)7-5-10)26-15(22)13-11-8-12(20)19(21,14(11)13)29-16(23)24/h9-14H,4-8,21H2,1-3H3,(H,23,24)/t9?,11-,12-,13-,14-,19+/m0/s1
InChIKeyFAALHCGVLCYWOQ-LGYLOAHCSA-N
MW417.43 g/mol
LogP2.95
Rot. Bonds5

About 1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate

1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 130272793) has the molecular formula C19H28FNO8 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Name1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID130272793
Molecular FormulaC19H28FNO8
Molecular Weight417.43 g/mol
Exact Mass417.18
IUPAC Name1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate
SMILESCC(OC(=O)OC1CCC(C)(C)CC1)OC(=O)[C@H]1[C@@H]2C[C@H](F)[C@@](N)(OC(=O)O)[C@@H]21
InChIInChI=1S/C19H28FNO8/c1-9(27-17(25)28-10-4-6-18(2,3)7-5-10)26-15(22)13-11-8-12(20)19(21,14(11)13)29-16(23)24/h9-14H,4-8,21H2,1-3H3,(H,23,24)/t9?,11-,12-,13-,14-,19+/m0/s1
InChIKeyFAALHCGVLCYWOQ-LGYLOAHCSA-N
XLogP2.95
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

(1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid
CID 130273129
[(1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluoro-6-bicyclo[3.1.0]hexanyl] hydrogen carbonate
CID 70023812
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate
CID 130273525
(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate
CID 114341590
(4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate
CID 114341387
[(2S)-butan-2-yl] cyclopropyl carbonate
CID 173085472
2-(4,4-dimethylcyclohexyl)oxycarbonyl-5-methylcyclohexane-1-carboxylic acid
CID 139821225
(4,4-dimethylcyclohexyl) 3-amino-2-hydroxypropanoate
CID 114341418
ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate
CID 130272602
(4,4-dimethylcyclohexyl) (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775776
1-cyclohexyloxycarbonyloxyethyl (2R)-2-propyloctanoate
CID 11696129
(4,4-dimethylcyclohexyl) 2-hydroxyacetate
CID 131154209

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of 1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate (CID 130272793) is 1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for 1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for 1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate is CC(OC(=O)OC1CCC(C)(C)CC1)OC(=O)[C@H]1[C@@H]2C[C@H](F)[C@@](N)(OC(=O)O)[C@@H]21.
What is the InChIKey of 1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is FAALHCGVLCYWOQ-LGYLOAHCSA-N. The full InChI is InChI=1S/C19H28FNO8/c1-9(27-17(25)28-10-4-6-18(2,3)7-5-10)26-15(22)13-11-8-12(20)19(21,14(11)13)29-16(23)24/h9-14H,4-8,21H2,1-3H3,(H,23,24)/t9?,11-,12-,13-,14-,19+/m0/s1.
What are the key properties of 1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate?
1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 130272793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).