ethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate

C10H13ClO3 — CID 130446235

IUPACethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@]12CCC1[C@H](C(=O)Cl)C2
InChIInChI=1S/C10H13ClO3/c1-2-14-9(13)10-4-3-7(10)6(5-10)8(11)12/h6-7H,2-5H2,1H3/t6-,7?,10+/m1/s1
InChIKeyVXVIDBABGZTTDP-PYZQLQBXSA-N
MW216.66 g/mol
LogP1.73
Rot. Bonds3

About ethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate

ethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate (PubChem CID 130446235) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is ethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate
PubChem CID130446235
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Nameethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate
SMILESCCOC(=O)[C@]12CCC1[C@H](C(=O)Cl)C2
InChIInChI=1S/C10H13ClO3/c1-2-14-9(13)10-4-3-7(10)6(5-10)8(11)12/h6-7H,2-5H2,1H3/t6-,7?,10+/m1/s1
InChIKeyVXVIDBABGZTTDP-PYZQLQBXSA-N
XLogP1.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,4S)-tricyclo[3.2.1.02,4]octane-1-carboxylate
CID 100982051
ethyl 2-methylbicyclo[2.2.1]heptane-1-carboxylate
CID 154478235
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530
ethyl 1-amino-2,3-dimethylcyclobutane-1-carboxylate
CID 130703819
ethyl 1-piperidin-4-ylcyclopropane-1-carboxylate;hydrochloride
CID 131964099
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl 1-(thiolan-2-yl)cyclopropane-1-carboxylate
CID 176838289
ethyl 1-(4-methyl-1,3-dioxetan-2-yl)cyclopropane-1-carboxylate
CID 67962947
ethyl 1-carbonochloridoylcyclobutane-1-carboxylate
CID 19096810
ethyl 2-hydroxy-1-methoxycyclopropane-1-carboxylate
CID 123166470
ethyl (3aR,6aS)-2-ethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
CID 11746379
diethyl adamantane-1,2-dicarboxylate
CID 68742806

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate?
The IUPAC name of ethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate (CID 130446235) is ethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate?
The canonical SMILES for ethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate is CCOC(=O)[C@]12CCC1[C@H](C(=O)Cl)C2.
What is the InChIKey of ethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate?
The InChIKey is VXVIDBABGZTTDP-PYZQLQBXSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-2-14-9(13)10-4-3-7(10)6(5-10)8(11)12/h6-7H,2-5H2,1H3/t6-,7?,10+/m1/s1.
What are the key properties of ethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate?
ethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate has a molecular weight of 216.66 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R)-3-carbonochloridoylbicyclo[2.2.0]hexane-1-carboxylate is sourced from PubChem (CID 130446235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).