(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

C13H14FNO8 — CID 130273525

IUPAC(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
SMILESCc1oc(=O)oc1COC(=O)[C@H]1[C@@H]2C[C@H](F)[C@@](N)(OC(=O)O)[C@@H]21
InChIInChI=1S/C13H14FNO8/c1-4-6(22-12(19)21-4)3-20-10(16)8-5-2-7(14)13(15,9(5)8)23-11(17)18/h5,7-9H,2-3,15H2,1H3,(H,17,18)/t5-,7-,8-,9-,13+/m0/s1
InChIKeyLJJZRLAXOXPZIM-TYRYUSMXSA-N
MW331.25 g/mol
LogP0.54
Rot. Bonds4

About (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

(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 (PubChem CID 130273525) has the molecular formula C13H14FNO8 and a molecular weight of 331.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130273525
Molecular FormulaC13H14FNO8
Molecular Weight331.25 g/mol
Exact Mass331.07
IUPAC Name(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
SMILESCc1oc(=O)oc1COC(=O)[C@H]1[C@@H]2C[C@H](F)[C@@](N)(OC(=O)O)[C@@H]21
InChIInChI=1S/C13H14FNO8/c1-4-6(22-12(19)21-4)3-20-10(16)8-5-2-7(14)13(15,9(5)8)23-11(17)18/h5,7-9H,2-3,15H2,1H3,(H,17,18)/t5-,7-,8-,9-,13+/m0/s1
InChIKeyLJJZRLAXOXPZIM-TYRYUSMXSA-N
XLogP0.54
TPSA142.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 1-aminocyclobutane-1-carboxylate
CID 156835465
1-(4,4-dimethylcyclohexyl)oxycarbonyloxyethyl (1S,2S,3S,5R,6S)-2-amino-2-carboxyoxy-3-fluorobicyclo[3.1.0]hexane-6-carboxylate
CID 130272793
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
4-(1-chloroprop-1-enoxymethyl)-5-methyl-1,3-dioxol-2-one
CID 118882291
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-bromoacetate
CID 170649836
(E)-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-4-oxobut-2-enoic acid
CID 122499741
4-methyl-5-(prop-1-en-2-yloxymethyl)-1,3-dioxol-2-one
CID 58840443
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl prop-2-enoate
CID 141202995
acetic acid;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(cyclohexylmethyl)carbamate
CID 69176768
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-acetyloxy-2-methylpropanoate
CID 162724657
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl pentanoate
CID 59107308
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S,3S)-2,3-dimethylpentanoate
CID 174159130

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1oc(=O)oc1COC(=O)[C@H]1[C@@H]2C[C@H](F)[C@@](N)(OC(=O)O)[C@@H]21.
What is the InChIKey of (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?
The InChIKey is LJJZRLAXOXPZIM-TYRYUSMXSA-N. The full InChI is InChI=1S/C13H14FNO8/c1-4-6(22-12(19)21-4)3-20-10(16)8-5-2-7(14)13(15,9(5)8)23-11(17)18/h5,7-9H,2-3,15H2,1H3,(H,17,18)/t5-,7-,8-,9-,13+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 331.25 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130273525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).