(1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid

C19H28FNO7 — CID 130273129

IUPAC(1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(OC(=O)OC1CCC(C)(C)CC1)OC(=O)[C@@H]1C2C[C@H](F)[C@@](N)(C(=O)O)[C@@H]21
InChIInChI=1S/C19H28FNO7/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)16(23)24/h9-14H,4-8,21H2,1-3H3,(H,23,24)/t9?,11?,12-,13+,14-,19-/m0/s1
InChIKeyDQLCMHUFJNTTAG-LNJCJERXSA-N
MW401.43 g/mol
LogP2.38
Rot. Bonds5

About (1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid

(1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 130273129) has the molecular formula C19H28FNO7 and a molecular weight of 401.43 g/mol. Its IUPAC name is (1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID130273129
Molecular FormulaC19H28FNO7
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Name(1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(OC(=O)OC1CCC(C)(C)CC1)OC(=O)[C@@H]1C2C[C@H](F)[C@@](N)(C(=O)O)[C@@H]21
InChIInChI=1S/C19H28FNO7/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)16(23)24/h9-14H,4-8,21H2,1-3H3,(H,23,24)/t9?,11?,12-,13+,14-,19-/m0/s1
InChIKeyDQLCMHUFJNTTAG-LNJCJERXSA-N
XLogP2.38
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Related Compounds

1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate
CID 130272793
(2R,3R,5S,6S)-2-amino-3-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 66784537
(4,4-dimethylcyclohexyl) 2-amino-3-methylpentanoate
CID 114341590
(4,4-dimethylcyclohexyl) 2-(aminomethyl)-3-methylbutanoate
CID 114341387
1-[[(1S,2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]ethyl acetate
CID 146230817
[(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) 2-hydroxyacetate
CID 131154209
(4,4-dimethylcyclohexyl) 2-amino-1-methylcyclopentane-1-carboxylate
CID 114341350
(4,4-dimethylcyclohexyl) 6-amino-4-methylhexanoate
CID 114341414

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid (CID 130273129) is (1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid is CC(OC(=O)OC1CCC(C)(C)CC1)OC(=O)[C@@H]1C2C[C@H](F)[C@@](N)(C(=O)O)[C@@H]21.
What is the InChIKey of (1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is DQLCMHUFJNTTAG-LNJCJERXSA-N. The full InChI is InChI=1S/C19H28FNO7/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)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 (1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid?
(1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 401.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R)-2-amino-6-[1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethoxycarbonyl]-3-fluorobicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 130273129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).