2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride

C18H31ClN2O6S — CID 22803465

IUPAC2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
SMILESCCCCC(CC)COC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N)[C@H]2SC1(C)C.Cl
InChIInChI=1S/C18H30N2O6S.ClH/c1-5-7-8-11(6-2)9-24-17(23)26-10-25-16(22)13-18(3,4)27-15-12(19)14(21)20(13)15;/h11-13,15H,5-10,19H2,1-4H3;1H/t11?,12-,13+,15-;/m1./s1
InChIKeyBEPRQRZGRXQXBF-OFANAXIESA-N
MW438.97 g/mol
LogP2.67
Rot. Bonds9

About 2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride

2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride (PubChem CID 22803465) has the molecular formula C18H31ClN2O6S and a molecular weight of 438.97 g/mol. Its IUPAC name is 2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
PubChem CID22803465
Molecular FormulaC18H31ClN2O6S
Molecular Weight438.97 g/mol
Exact Mass438.16
IUPAC Name2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride
SMILESCCCCC(CC)COC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N)[C@H]2SC1(C)C.Cl
InChIInChI=1S/C18H30N2O6S.ClH/c1-5-7-8-11(6-2)9-24-17(23)26-10-25-16(22)13-18(3,4)27-15-12(19)14(21)20(13)15;/h11-13,15H,5-10,19H2,1-4H3;1H/t11?,12-,13+,15-;/m1./s1
InChIKeyBEPRQRZGRXQXBF-OFANAXIESA-N
XLogP2.67
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.97
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

1-propan-2-yloxycarbonyloxyethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70569162
ethyl 2-ethylhexyl carbonate
CID 54194012
2-ethylhexyl pentadecyl carbonate
CID 91693131
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
butan-2-yl butan-2-yloxycarbonyloxy carbonate;2-ethylhexoxycarbonyloxy 2-ethylhexyl carbonate
CID 122553511
1-propoxycarbonyloxyethyl 6-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 142775466
2-ethylhexyl prop-2-enyl carbonate
CID 91693070
1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate
CID 59502797
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
chloromethyl (2S,5R,6S)-6-[[2-(diethylamino)acetyl]oxymethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70469676

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?
The IUPAC name of 2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride (CID 22803465) is 2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride.
What is the SMILES notation for 2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?
The canonical SMILES for 2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride is CCCCC(CC)COC(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N)[C@H]2SC1(C)C.Cl.
What is the InChIKey of 2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?
The InChIKey is BEPRQRZGRXQXBF-OFANAXIESA-N. The full InChI is InChI=1S/C18H30N2O6S.ClH/c1-5-7-8-11(6-2)9-24-17(23)26-10-25-16(22)13-18(3,4)27-15-12(19)14(21)20(13)15;/h11-13,15H,5-10,19H2,1-4H3;1H/t11?,12-,13+,15-;/m1./s1.
What are the key properties of 2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride?
2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride has a molecular weight of 438.97 g/mol, XLogP of 2.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexoxycarbonyloxymethyl (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrochloride is sourced from PubChem (CID 22803465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).